GENERAL INFO
Title:
000053730
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35156
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 22 N 2 O 1 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:
-1280.62992093
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3310
-0.7516
-3.1766
4.0112
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.2410
-132.8895
-138.5856
-13.9871
-15.1776
1.7452
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1280.62991819
Eh
Zero-point correction
0.359447
Eh
Thermal correction to Energy
0.382042
Eh
Thermal correction to Enthalpy
0.382986
Eh
Thermal correction to Gibbs Free Energy
0.302652
Eh
Sum of electronic and zero-point Energies
-1280.270471
Eh
Sum of electronic and thermal Energies
-1280.247876
Eh
Sum of electronic and thermal Enthalpies
-1280.246932
Eh
Sum of electronic and thermal Free Energies
-1280.327266
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0833
18.1402
22.8352
33.6380
35.8890
46.5055
67.6483
73.3724
79.8320
101.8122
144.4710
162.0016
173.8685
190.7832
208.6617
230.7864
249.9985
259.8282
288.1609
309.8133
338.1295
350.6868
365.9446
400.7368
407.8926
415.9897
418.4135
445.2543
472.7648
486.3439
524.9797
579.7335
610.1868
626.4191
642.6933
657.1271
672.2634
693.4922
717.8938
735.0180
747.7734
760.5172
798.5733
802.1919
825.1422
829.7466
843.4700
860.0701
910.3139
911.6539
929.4274
944.4775
972.6368
984.0276
986.6948
991.4986
993.4678
997.4164
1008.0818
1016.2430
1064.4260
1074.5219
1076.6163
1081.6865
1084.0396
1092.3579
1115.4643
1118.3038
1151.2272
1167.6445
1171.3726
1185.3552
1188.4721
1213.4554
1254.1831
1269.4766
1282.0505
1291.6036
1297.6192
1305.6076
1350.2382
1364.1670
1368.0193
1375.5869
1379.2314
1389.1259
1393.0673
1404.2698
1427.5154
1443.7759
1459.5547
1467.3583
1468.9853
1473.2809
1477.8425
1478.3291
1486.9750
1492.9885
1494.0808
1582.7017
1587.6454
1589.7452
1607.1438
1632.7915
2762.1498
2831.0631
2844.8950
2986.3276
2987.6850
3025.4660
3027.3673
3044.9629
3075.5739
3078.6648
3097.5941
3099.8709
3113.8720
3126.6109
3134.1469
3146.7951
3151.3084
3155.0869
3156.7000
3167.7264
3193.7749
3507.0573
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3969
-0.9491
-3.0728
4.0110
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.3397
-132.1106
-139.8114
-14.8695
-13.7331
1.2833
Report data
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