GENERAL INFO
Title:
000119151
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89235
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 17 N 4 O 13 P 3
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:
-2571.77153385
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8325
1.6457
2.4186
4.8214
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-187.9245
-209.0109
-198.4404
-26.1425
18.5006
5.4278
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2571.77136523
Eh
Zero-point correction
0.309074
Eh
Thermal correction to Energy
0.341123
Eh
Thermal correction to Enthalpy
0.342067
Eh
Thermal correction to Gibbs Free Energy
0.244997
Eh
Sum of electronic and zero-point Energies
-2571.462292
Eh
Sum of electronic and thermal Energies
-2571.430242
Eh
Sum of electronic and thermal Enthalpies
-2571.429298
Eh
Sum of electronic and thermal Free Energies
-2571.526369
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2947
26.1003
34.6101
43.7173
51.7234
53.0394
65.9480
71.9805
77.5499
86.8278
96.0955
107.7756
117.8863
128.2570
137.7526
153.3465
158.9447
172.5365
182.8164
194.1869
197.4058
204.7930
213.4005
215.7676
226.9897
230.1612
253.7676
267.8015
273.0909
283.1232
295.2778
303.2066
310.9141
313.5070
337.2890
341.8592
358.2829
368.9380
377.6135
388.5391
416.3717
419.6710
427.9967
436.9882
472.3856
506.9946
516.2852
523.2495
531.8064
549.7195
558.7534
598.0736
620.9166
633.5594
651.4988
689.9196
695.6923
703.6485
715.8266
720.9396
734.2034
747.1573
749.6861
758.2676
779.0638
781.5891
810.9027
819.8875
837.8892
839.4701
858.8013
875.2264
898.9009
901.5075
918.4038
933.5437
965.2630
977.7362
981.5100
1028.7121
1040.9158
1043.6389
1047.2126
1070.1081
1077.4541
1095.2458
1115.3078
1129.5407
1152.2947
1157.3773
1161.9149
1175.0159
1186.9813
1190.2807
1218.4148
1241.6927
1253.8850
1278.0929
1293.6480
1296.0441
1305.6546
1313.8306
1316.5499
1323.0692
1357.5478
1379.2718
1402.5739
1440.8941
1461.0015
1473.9265
1484.1677
1507.6878
1599.4453
1638.8062
1685.8399
2767.9261
2913.1773
3008.9482
3015.7050
3046.8983
3056.0569
3072.3491
3104.5190
3136.2992
3148.1556
3179.3574
3386.6562
3388.1111
3497.8509
3561.6792
3566.0120
3573.4982
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8006
1.5555
-2.5257
4.8211
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-191.3833
-207.7260
-198.1312
28.3408
17.7733
-4.7465
Report data
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