GENERAL INFO

Title: 000296430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189750
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: -753.383817273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7820 -2.6160 -0.0216 4.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4649 -78.7220 -85.1294 15.9486 0.0797 0.2545

JOB |

Energies

Energy Value Units
SCF Done: -753.383805784 Eh
Zero-point correction 0.164191 Eh
Thermal correction to Energy 0.177429 Eh
Thermal correction to Enthalpy 0.178373 Eh
Thermal correction to Gibbs Free Energy 0.122486 Eh
Sum of electronic and zero-point Energies -753.219615 Eh
Sum of electronic and thermal Energies -753.206377 Eh
Sum of electronic and thermal Enthalpies -753.205432 Eh
Sum of electronic and thermal Free Energies -753.261320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6168 -2.8399 0.0041 4.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1196 -80.6107 -85.1343 17.5121 0.0007 -0.0066

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