GENERAL INFO
Title:
000105612
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86700
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 19 N 5 O 6 S 2
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:
-2406.49606690
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.9876
0.9457
-3.2369
15.3623
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.6139
-228.7673
-220.5548
20.1471
-12.4304
-9.3614
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2406.49596150
Eh
Zero-point correction
0.383264
Eh
Thermal correction to Energy
0.418433
Eh
Thermal correction to Enthalpy
0.419377
Eh
Thermal correction to Gibbs Free Energy
0.310767
Eh
Sum of electronic and zero-point Energies
-2406.112697
Eh
Sum of electronic and thermal Energies
-2406.077528
Eh
Sum of electronic and thermal Enthalpies
-2406.076584
Eh
Sum of electronic and thermal Free Energies
-2406.185194
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.4074
9.5809
16.7984
22.7350
23.1647
29.5047
40.5070
50.5745
62.4822
78.0355
83.0237
95.9083
99.9851
107.5968
110.2242
126.9565
150.8822
165.6983
166.1709
175.2461
181.8160
191.7795
199.8167
203.5002
209.3180
227.3176
231.8020
237.0015
251.8554
262.1685
281.0228
290.4710
311.5330
317.1720
320.4829
333.6108
343.0230
348.2644
384.2216
402.9913
412.2852
416.7601
423.3617
427.9019
431.4561
434.5211
459.2599
462.0777
472.9610
481.9988
505.4885
517.1684
529.4977
534.3726
538.3126
542.7962
559.5370
563.6338
577.2833
594.1329
601.6090
627.8086
647.2761
673.5812
687.2136
720.4302
744.2901
757.6529
761.6264
794.8239
802.0406
804.8484
830.9128
832.6676
836.1774
844.1051
845.5506
855.3729
867.6050
879.4330
895.2729
911.3267
919.5360
933.5421
942.7741
947.2959
964.1814
968.0911
977.7190
986.2636
987.9734
993.6646
993.6978
996.9636
1000.4639
1044.8158
1049.6937
1050.3848
1051.0553
1079.1568
1098.2895
1101.8832
1113.5631
1133.3510
1149.5090
1172.2567
1181.2663
1190.4964
1223.5453
1236.4552
1259.2614
1262.2130
1278.3627
1287.0241
1299.2145
1317.3246
1333.1267
1342.7470
1376.5298
1392.5354
1396.1148
1401.5981
1412.1657
1423.1285
1425.7227
1441.5427
1448.8411
1455.6333
1470.4461
1491.9803
1499.0342
1506.9295
1543.4972
1554.1219
1556.4685
1590.8652
1602.0918
1616.3346
1629.0152
1648.4434
2993.2671
3079.1544
3093.9094
3122.2652
3126.7442
3143.6521
3144.4977
3147.8628
3150.9459
3152.8078
3166.7198
3172.1641
3173.8735
3175.3179
3178.5781
3479.2580
3480.6105
3551.8697
3691.8012
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.1369
-2.6130
0.1386
15.3614
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1315
-213.3323
-233.9735
19.8066
-15.1486
-5.2490
Report data
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