GENERAL INFO

Title: 000218667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O2
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: -718.761196873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 -4.2634 0.0967 4.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7937 -87.3706 -89.3891 9.9976 1.4819 -1.0367

JOB |

Energies

Energy Value Units
SCF Done: -718.761209188 Eh
Zero-point correction 0.213723 Eh
Thermal correction to Energy 0.227466 Eh
Thermal correction to Enthalpy 0.228410 Eh
Thermal correction to Gibbs Free Energy 0.172066 Eh
Sum of electronic and zero-point Energies -718.547486 Eh
Sum of electronic and thermal Energies -718.533743 Eh
Sum of electronic and thermal Enthalpies -718.532799 Eh
Sum of electronic and thermal Free Energies -718.589143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 4.2650 0.0081 4.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9460 -87.0390 -89.4610 10.5072 -1.7031 0.9945

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