GENERAL INFO
Title:
000141284
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/73480
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 N 2 O 1 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:
-1313.15256867
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7794
1.0907
0.9003
2.2730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.0856
-103.7673
-102.2778
-3.6755
5.4855
0.7988
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1313.15247482
Eh
Zero-point correction
0.235500
Eh
Thermal correction to Energy
0.250274
Eh
Thermal correction to Enthalpy
0.251218
Eh
Thermal correction to Gibbs Free Energy
0.192711
Eh
Sum of electronic and zero-point Energies
-1312.916975
Eh
Sum of electronic and thermal Energies
-1312.902201
Eh
Sum of electronic and thermal Enthalpies
-1312.901256
Eh
Sum of electronic and thermal Free Energies
-1312.959764
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.2315
24.5521
37.5640
73.6061
108.0418
139.1703
156.8049
193.8317
221.8532
251.3404
278.0678
289.7972
300.6795
341.1194
353.0740
400.3242
408.1559
416.9543
459.1300
483.2628
498.0193
536.7863
564.4737
583.8618
619.7185
691.3895
723.0000
737.6612
759.0412
808.1088
813.4887
824.3123
846.7177
872.5239
891.7825
914.9919
933.2175
958.8490
979.4830
981.8166
982.6081
1019.5518
1051.1130
1075.6928
1082.9040
1109.1323
1128.3886
1164.8313
1169.9082
1174.1896
1207.3414
1221.8450
1257.6938
1281.6778
1303.8997
1333.0802
1337.4173
1342.4136
1355.5425
1375.9128
1380.8835
1438.6818
1445.2178
1450.3160
1456.2353
1460.3688
1468.9388
1585.0405
1602.5929
2296.4764
2961.1782
2975.7145
2978.8627
2989.8485
3019.1583
3034.3490
3043.8714
3057.4081
3123.6074
3131.3140
3148.2777
3157.6847
3168.9551
3545.6923
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7548
-0.2560
1.4193
2.2714
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.5797
-102.0552
-102.1381
-7.7192
-0.0172
-1.3665
Report data
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