GENERAL INFO
Title:
000113990
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87326
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 25 N 3 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:
-995.561489722
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5862
-0.1678
1.9003
3.2137
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.2104
-102.6514
-105.7075
-3.1092
6.6800
-1.8937
JOB
|
Energies
Energy
Value
Units
SCF Done:
-995.561500826
Eh
Zero-point correction
0.351080
Eh
Thermal correction to Energy
0.371424
Eh
Thermal correction to Enthalpy
0.372368
Eh
Thermal correction to Gibbs Free Energy
0.300272
Eh
Sum of electronic and zero-point Energies
-995.210421
Eh
Sum of electronic and thermal Energies
-995.190077
Eh
Sum of electronic and thermal Enthalpies
-995.189132
Eh
Sum of electronic and thermal Free Energies
-995.261228
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.1032
29.9246
39.7311
44.5510
54.9551
57.3307
61.8902
73.2011
169.4061
183.3459
186.2826
193.0743
204.3479
228.9916
239.7702
252.2662
257.3641
293.6536
306.2834
338.8389
354.8070
378.9700
385.3593
401.6465
407.3330
409.4841
446.1382
453.3290
496.1809
528.0861
558.5295
591.6377
685.2962
724.5748
740.8707
809.2859
814.6645
837.1482
900.9041
905.2531
912.6531
917.3081
936.7048
953.1301
958.1934
961.6479
989.7010
1008.2156
1044.7785
1047.1967
1080.1762
1092.3573
1129.3347
1133.7684
1151.6030
1179.0750
1181.7835
1198.7135
1221.0717
1252.8701
1275.5451
1277.6986
1285.9476
1294.3022
1302.8482
1314.1949
1334.2976
1335.0382
1360.4410
1365.0366
1365.6533
1370.3724
1375.9231
1389.1553
1393.1318
1416.2846
1461.3823
1465.3578
1465.4158
1468.2205
1471.5718
1473.2315
1477.9505
1478.7024
1484.7400
1489.2193
1491.4948
1612.7701
1638.3088
2847.5172
2862.1601
2919.4660
2960.3154
2962.5595
2963.9429
2964.3786
2967.6998
2968.3745
3010.2474
3019.6415
3039.1124
3043.3773
3054.1454
3054.8063
3061.6258
3062.6830
3067.5473
3069.0164
3079.6666
3081.7321
3122.3337
3365.5963
3527.2690
3675.7030
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5724
0.0061
-1.9253
3.2131
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.6405
-102.9487
-105.1689
1.8777
-7.0986
-1.7290
Report data
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