GENERAL INFO
Title:
000113089
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87775
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 27 H 22 N 2 O 7 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.92586661
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6178
-5.4086
-6.3743
8.3825
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-205.6114
-199.9214
-238.3138
49.2731
3.6225
-5.2512
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2073.92587551
Eh
Zero-point correction
0.434206
Eh
Thermal correction to Energy
0.467305
Eh
Thermal correction to Enthalpy
0.468249
Eh
Thermal correction to Gibbs Free Energy
0.368393
Eh
Sum of electronic and zero-point Energies
-2073.491670
Eh
Sum of electronic and thermal Energies
-2073.458571
Eh
Sum of electronic and thermal Enthalpies
-2073.457627
Eh
Sum of electronic and thermal Free Energies
-2073.557483
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-32.7271
14.4079
21.1681
27.2478
29.2890
42.6054
61.6837
66.4681
72.8357
82.0469
87.9572
92.9670
108.7320
112.3688
125.3598
127.2552
135.0275
161.7799
170.1412
185.8315
201.8894
210.2662
217.7818
226.3918
230.7429
242.0568
250.7439
255.9397
263.8641
269.9464
287.8689
305.4080
323.8516
339.0760
348.5940
358.7712
361.4384
365.7530
388.4696
395.3179
406.1029
410.4942
417.5732
430.9825
453.6027
458.4263
468.5997
472.9608
501.8602
511.5671
521.8453
534.1703
544.5412
571.8712
590.4042
597.6590
617.0913
638.8953
648.2297
650.1813
659.4356
684.7683
698.2453
709.0612
729.3318
734.6707
753.7135
780.1507
786.2796
793.3345
799.2699
814.1734
816.5458
819.6828
830.5296
832.4007
837.6939
847.7669
871.8263
894.3422
902.8107
910.8492
912.9192
945.8897
952.5938
956.5525
975.3997
977.7801
993.8646
996.1196
1009.6126
1015.1959
1018.8951
1037.5548
1049.0313
1062.1542
1099.7149
1112.9840
1121.3760
1131.1234
1131.8592
1132.7120
1136.6202
1147.1993
1178.2822
1188.4710
1197.7135
1213.5137
1220.9559
1243.7626
1250.1456
1269.6964
1271.7706
1284.4981
1297.6022
1324.6726
1336.8171
1349.7757
1355.0411
1357.5699
1387.4464
1396.8673
1400.2603
1401.4188
1408.0135
1412.6429
1416.2478
1443.5098
1456.3418
1462.4186
1467.3005
1469.5267
1471.8992
1473.1170
1480.0928
1485.4272
1488.4314
1502.0481
1508.1492
1528.5982
1541.2085
1555.6774
1572.0789
1576.0054
1602.4108
1612.4054
1615.9398
1621.1796
1627.9807
2980.5424
2992.9092
2996.8214
3010.6109
3020.9856
3063.0183
3073.4454
3083.4432
3093.5580
3094.1059
3110.5370
3120.6879
3132.1555
3140.2036
3145.5489
3158.4746
3161.7681
3169.8711
3175.5005
3189.3837
3201.4602
3313.9671
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9226
-5.5848
-6.1826
8.3825
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-206.5149
-198.4742
-238.2439
48.0962
2.0178
-4.2682
Report data
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