GENERAL INFO

Title: 000285239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O4
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: -978.268607364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4243 -2.9986 -4.1414 6.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0689 -97.3340 -118.6887 9.8475 27.5843 2.3388

JOB |

Energies

Energy Value Units
SCF Done: -978.268609688 Eh
Zero-point correction 0.229001 Eh
Thermal correction to Energy 0.246048 Eh
Thermal correction to Enthalpy 0.246992 Eh
Thermal correction to Gibbs Free Energy 0.183956 Eh
Sum of electronic and zero-point Energies -978.039609 Eh
Sum of electronic and thermal Energies -978.022562 Eh
Sum of electronic and thermal Enthalpies -978.021618 Eh
Sum of electronic and thermal Free Energies -978.084653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7705 4.7912 0.0561 6.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6105 -113.7827 -106.3661 -29.5164 -7.0936 -10.6036

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