GENERAL INFO

Title: 000253874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O3
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: -753.437013182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7614 2.0563 0.0005 2.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0578 -87.6150 -84.6909 10.2321 0.0108 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -753.437018753 Eh
Zero-point correction 0.165111 Eh
Thermal correction to Energy 0.178579 Eh
Thermal correction to Enthalpy 0.179523 Eh
Thermal correction to Gibbs Free Energy 0.124868 Eh
Sum of electronic and zero-point Energies -753.271908 Eh
Sum of electronic and thermal Energies -753.258440 Eh
Sum of electronic and thermal Enthalpies -753.257496 Eh
Sum of electronic and thermal Free Energies -753.312151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7264 -2.0690 0.0010 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7656 -87.9235 -84.6908 -10.6000 -0.0011 0.0009

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