GENERAL INFO

Title: 000146696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 4
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: -828.433639157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6153 0.1319 -0.0001 5.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8650 -93.5433 -91.3240 9.3771 0.0066 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -828.433645376 Eh
Zero-point correction 0.167035 Eh
Thermal correction to Energy 0.181562 Eh
Thermal correction to Enthalpy 0.182507 Eh
Thermal correction to Gibbs Free Energy 0.124047 Eh
Sum of electronic and zero-point Energies -828.266610 Eh
Sum of electronic and thermal Energies -828.252083 Eh
Sum of electronic and thermal Enthalpies -828.251139 Eh
Sum of electronic and thermal Free Energies -828.309598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6128 -0.2127 -0.0001 5.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3402 -93.8127 -91.3240 9.7128 -0.0066 0.0019

Report data Creative Commons License
This HTML file Creative Commons License