GENERAL INFO
Title:
000124925
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90528
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 N 5 O 4
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:
-962.355575497
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5607
-1.0692
0.9767
3.8439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.9929
-125.3691
-122.1543
-2.3967
11.4144
-0.7645
JOB
|
Energies
Energy
Value
Units
SCF Done:
-962.355626205
Eh
Zero-point correction
0.244042
Eh
Thermal correction to Energy
0.261363
Eh
Thermal correction to Enthalpy
0.262307
Eh
Thermal correction to Gibbs Free Energy
0.198532
Eh
Sum of electronic and zero-point Energies
-962.111584
Eh
Sum of electronic and thermal Energies
-962.094263
Eh
Sum of electronic and thermal Enthalpies
-962.093319
Eh
Sum of electronic and thermal Free Energies
-962.157095
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.3993
41.7677
51.3982
82.6684
100.6715
127.4883
143.9058
156.4135
174.4114
239.4277
244.9525
248.4192
270.4409
274.0668
298.8992
327.9711
348.8679
407.5588
432.0675
446.9934
479.4014
485.0855
507.4455
520.6923
525.0084
538.5321
560.8663
566.8658
596.4180
622.2305
642.7202
681.0989
714.1448
737.7126
775.4554
794.2598
843.1583
885.0569
910.1684
922.1631
924.1169
961.2055
971.0700
1004.3124
1017.7603
1026.9524
1041.5026
1054.6732
1102.7751
1110.3166
1150.5383
1172.1662
1191.0878
1198.7144
1226.0984
1237.7477
1257.5894
1286.7580
1292.4722
1298.3796
1307.7614
1319.2529
1324.1681
1336.0563
1356.5001
1366.7627
1387.4679
1393.4400
1394.8339
1424.2155
1455.7656
1464.8503
1465.1724
1545.9472
1604.4073
1641.6449
1694.7009
2943.8750
2950.7166
3024.2383
3042.9843
3055.0065
3055.7122
3115.9303
3172.3181
3548.2070
3550.8903
3566.9794
3619.1705
3705.6043
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6061
0.6127
-1.1825
3.8442
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.9912
-125.4732
-121.2227
-2.1223
-13.1746
0.7289
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