GENERAL INFO
Title:
000065091
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38745
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 16 N 3 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:
-2516.52034191
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6719
2.3895
-3.2011
5.4258
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.3249
-178.2445
-191.2547
-30.4808
6.4883
-3.5949
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2516.52037088
Eh
Zero-point correction
0.292902
Eh
Thermal correction to Energy
0.323538
Eh
Thermal correction to Enthalpy
0.324482
Eh
Thermal correction to Gibbs Free Energy
0.229144
Eh
Sum of electronic and zero-point Energies
-2516.227468
Eh
Sum of electronic and thermal Energies
-2516.196833
Eh
Sum of electronic and thermal Enthalpies
-2516.195889
Eh
Sum of electronic and thermal Free Energies
-2516.291227
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.0261
14.4855
21.7004
27.6932
41.7423
44.3336
51.1607
65.0892
69.3228
75.6611
83.6820
90.7603
101.2256
135.1238
140.0938
147.6790
152.9430
167.0942
177.1141
190.0634
199.5747
219.1958
223.5903
236.7489
240.8682
256.6195
259.2534
278.2229
290.2713
311.8230
323.3473
327.7616
340.3761
345.0765
350.2389
354.6717
362.1651
366.5979
390.4764
409.5710
416.3095
426.0070
433.6603
444.3277
476.4597
505.3661
516.5150
526.4969
550.4860
559.1713
572.3772
592.5565
602.9499
675.6412
696.1991
698.1877
704.8409
722.9669
729.5506
734.0664
746.1805
778.6238
781.0490
821.1771
826.8544
832.8983
842.7222
859.6165
916.2584
923.3989
951.3432
962.3794
968.4873
987.6556
1006.0797
1010.2920
1017.2771
1017.6114
1020.0901
1033.8217
1059.0870
1075.9470
1081.4459
1081.7833
1090.0839
1091.6555
1108.3815
1153.1006
1183.2184
1191.5028
1214.3916
1224.5677
1257.1973
1257.5868
1276.8990
1294.6695
1310.8229
1325.4718
1340.7905
1345.3274
1368.3983
1383.7762
1390.1182
1444.3548
1462.9172
1475.8255
1503.9544
1587.2959
1629.4993
1640.9083
2606.1795
3008.4897
3008.8725
3026.4869
3035.4878
3041.3278
3088.5808
3106.4327
3177.0728
3198.6543
3541.3850
3594.1663
3599.1561
3607.6256
3608.2746
3698.7901
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4663
2.6851
-3.1968
5.4263
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.4745
-174.9045
-191.4277
-32.3524
7.3172
-4.1152
Report data
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