GENERAL INFO
Title:
000066486
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39573
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 18 N 2 O 5 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:
-1730.94982343
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4690
2.1702
-2.4564
3.3111
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.5816
-134.1138
-177.9810
-4.5868
-7.7661
-11.0781
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1730.94977288
Eh
Zero-point correction
0.353433
Eh
Thermal correction to Energy
0.379582
Eh
Thermal correction to Enthalpy
0.380526
Eh
Thermal correction to Gibbs Free Energy
0.294196
Eh
Sum of electronic and zero-point Energies
-1730.596339
Eh
Sum of electronic and thermal Energies
-1730.570191
Eh
Sum of electronic and thermal Enthalpies
-1730.569246
Eh
Sum of electronic and thermal Free Energies
-1730.655577
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-26.6171
4.0125
17.0584
25.9762
39.1103
42.8000
84.3987
92.3098
93.5188
120.7046
131.6704
142.6099
152.8643
156.4336
171.8698
180.8008
199.2650
223.7115
229.0287
248.3182
264.1041
285.2717
288.6649
301.2652
322.2075
350.6638
363.6767
382.2033
388.2753
403.7616
404.9836
407.0751
422.8931
426.5068
439.0776
458.3811
465.2446
494.5862
512.8607
517.9241
551.8825
564.0678
589.8994
591.4274
617.7493
621.2662
643.2966
650.1463
677.2739
692.3915
707.8233
722.0533
733.3951
775.6467
778.8562
805.4302
806.9785
810.4252
829.7281
834.9124
849.3027
854.9436
881.8432
884.5898
926.9533
929.4321
931.8183
955.4808
963.1924
984.0102
984.6267
989.6153
994.8624
995.2591
1012.0992
1017.9352
1035.7250
1049.4977
1055.4991
1085.6868
1113.8181
1120.2085
1124.0502
1153.4848
1169.2962
1171.7011
1184.6340
1187.7778
1202.5363
1218.6362
1255.5459
1290.2529
1297.9375
1320.8288
1352.2594
1358.1978
1382.2168
1385.7857
1392.0494
1398.4528
1405.7664
1417.2057
1434.2782
1449.0577
1461.8072
1466.6878
1467.4752
1470.5501
1473.2237
1473.5718
1473.8399
1511.0722
1538.7596
1545.3663
1560.1350
1588.3630
1595.3355
1596.4634
1609.6363
1630.7654
2626.8694
2981.9963
2983.3295
3064.7696
3080.7736
3093.8860
3133.3734
3138.1499
3139.6396
3141.7207
3150.7426
3162.3485
3164.0973
3164.5714
3165.8626
3172.2105
3265.3519
3617.5288
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4296
-1.3648
-1.7878
3.3109
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.4736
-150.5765
-185.1021
23.9248
6.2670
-4.8466
Report data
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