GENERAL INFO
Title:
000211449
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/126253
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C9H16N4
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:
-570.763366554
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4142
-1.4538
-0.6952
2.9026
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.7332
-78.2948
-77.2077
-0.8499
-1.7229
0.2768
JOB
|
Energies
Energy
Value
Units
SCF Done:
-570.763372700
Eh
Zero-point correction
0.245829
Eh
Thermal correction to Energy
0.259973
Eh
Thermal correction to Enthalpy
0.260917
Eh
Thermal correction to Gibbs Free Energy
0.201757
Eh
Sum of electronic and zero-point Energies
-570.517544
Eh
Sum of electronic and thermal Energies
-570.503400
Eh
Sum of electronic and thermal Enthalpies
-570.502455
Eh
Sum of electronic and thermal Free Energies
-570.561616
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.4686
26.7385
39.5781
75.8593
103.8751
116.1185
123.0825
128.4013
160.6500
231.1745
252.0072
313.8196
331.3493
386.5242
394.0124
447.9991
514.7475
649.3891
705.2705
717.6035
723.5099
743.3563
748.4664
820.3807
833.2683
851.2498
887.6193
921.7779
930.5115
954.1583
988.0335
1003.4698
1027.0354
1033.4684
1072.4461
1082.2706
1088.1410
1111.8905
1156.1486
1181.3835
1195.8431
1201.7704
1223.5772
1252.4680
1254.3831
1259.3473
1288.1847
1289.2191
1298.9754
1310.7929
1312.6791
1340.5724
1350.0667
1358.1741
1387.2119
1392.9383
1442.9012
1461.9126
1463.5110
1470.7678
1477.5270
1479.1814
1484.4963
1487.4583
1620.6497
2952.1989
2956.1581
2960.7240
2968.4372
2971.9609
2973.4963
2989.4722
2993.1798
3006.6564
3024.4215
3040.7050
3061.3902
3068.5286
3071.5580
3251.5288
3610.2484
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3753
1.5328
-0.6584
2.9026
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.4325
-78.3232
-77.2225
-1.3487
1.8131
-0.2703
Report data
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