GENERAL INFO
Title:
000113854
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87393
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 23 N 1 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:
-1511.28823555
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7406
-0.3335
0.7602
1.9284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.5741
-127.3161
-133.7581
-1.7087
-2.4491
-0.1013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1511.28819093
Eh
Zero-point correction
0.359492
Eh
Thermal correction to Energy
0.379552
Eh
Thermal correction to Enthalpy
0.380496
Eh
Thermal correction to Gibbs Free Energy
0.308125
Eh
Sum of electronic and zero-point Energies
-1510.928699
Eh
Sum of electronic and thermal Energies
-1510.908639
Eh
Sum of electronic and thermal Enthalpies
-1510.907695
Eh
Sum of electronic and thermal Free Energies
-1510.980066
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0158
25.5779
30.4671
42.9615
50.7969
61.9018
81.9470
113.5564
147.7822
181.6582
196.3295
212.1031
219.4904
225.3897
232.6682
268.5769
289.3019
309.3543
353.0282
403.8316
427.5175
440.3668
462.6702
475.7504
501.6182
524.7921
554.2481
566.3809
576.1144
594.5828
630.8854
678.4172
685.3478
687.3416
690.6691
694.1453
704.0781
739.3615
789.7090
814.0327
820.8588
832.6581
834.3887
838.9865
845.8607
878.2225
901.0188
908.7009
911.2638
917.4226
926.7901
952.8018
978.4305
1017.7612
1031.0073
1032.4959
1052.4662
1061.7000
1074.0723
1074.8140
1075.2052
1098.6005
1114.4662
1124.4290
1130.0603
1132.6135
1149.0058
1166.2150
1204.4462
1213.3767
1227.9978
1235.9807
1244.9669
1258.5020
1265.4083
1288.4598
1300.7931
1309.8447
1311.2848
1327.7264
1334.7081
1336.5911
1341.9727
1343.5595
1348.8239
1359.0330
1381.5597
1391.2092
1447.3606
1456.4466
1458.3237
1465.7482
1468.8797
1473.0390
1473.9178
1479.2106
1480.5809
1483.3917
1550.2241
1552.6045
2805.8499
2842.6199
2942.2609
2962.9233
2972.5736
2974.8887
2982.1994
2983.9644
2987.9237
3025.8428
3031.1038
3046.2166
3050.8577
3054.7250
3066.1111
3067.7784
3164.8016
3169.0490
3182.4800
3187.4699
3236.2233
3237.2930
3420.6153
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7687
0.2111
-0.7376
1.9279
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.8166
-127.6169
-133.5884
2.1257
2.1503
-0.2559
Report data
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