GENERAL INFO
Title:
000064483
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40003
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 23 N 2 O 3 P 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:
-1582.43815336
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6872
2.1173
2.2219
3.1451
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.3228
-137.3104
-133.6955
-3.1937
-11.0528
4.6448
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1582.43809400
Eh
Zero-point correction
0.354832
Eh
Thermal correction to Energy
0.375679
Eh
Thermal correction to Enthalpy
0.376623
Eh
Thermal correction to Gibbs Free Energy
0.303741
Eh
Sum of electronic and zero-point Energies
-1582.083262
Eh
Sum of electronic and thermal Energies
-1582.062415
Eh
Sum of electronic and thermal Enthalpies
-1582.061471
Eh
Sum of electronic and thermal Free Energies
-1582.134353
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.8225
29.3000
42.0266
44.0235
75.8704
99.2595
103.7963
128.3516
162.4744
169.6484
211.3462
220.3212
247.1640
261.6288
278.9985
297.0408
300.8583
313.1382
328.8557
336.9849
349.3450
360.8879
393.3213
394.9627
415.9070
422.8789
433.5302
442.6731
462.7957
467.5509
535.1451
570.3994
628.2844
641.9110
643.6121
679.4865
698.8423
714.7192
719.0622
754.9875
768.3298
801.9557
805.4125
865.6439
870.9620
873.6752
877.1312
888.8748
891.3085
916.2160
943.4612
959.0956
971.4317
983.8828
983.9542
991.8570
997.7221
1006.5972
1045.5362
1047.2446
1050.5907
1055.5841
1095.5185
1099.8112
1103.4657
1104.8847
1109.5765
1117.5823
1144.7802
1165.1751
1181.0941
1192.2593
1204.2705
1255.3540
1261.8020
1278.6791
1285.2818
1287.7189
1304.3658
1305.2934
1308.6497
1309.7877
1323.7646
1331.6962
1343.1974
1345.2899
1352.3938
1357.0799
1360.2137
1364.7942
1412.4421
1435.6449
1451.5905
1455.1343
1462.3773
1466.1329
1467.6464
1484.8931
1626.1656
1643.6589
2856.0971
2906.8849
2941.3903
2952.9269
2956.8542
2958.0361
2959.3465
2960.8710
2987.0851
2987.6177
2998.2260
3000.4434
3015.9965
3016.9325
3024.4830
3033.5992
3038.6805
3051.4329
3141.7519
3379.7945
3558.9579
3599.3130
3638.4607
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7216
2.0034
2.3153
3.1456
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.1243
-137.5042
-133.0026
-1.4703
-9.9643
4.5252
Report data
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