GENERAL INFO

Title: 000010271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 6
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: -900.116001254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2232 0.0015 0.0035 3.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3895 -116.3202 -87.3807 -0.0021 0.0162 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -900.116001253 Eh
Zero-point correction 0.119602 Eh
Thermal correction to Energy 0.132733 Eh
Thermal correction to Enthalpy 0.133677 Eh
Thermal correction to Gibbs Free Energy 0.078598 Eh
Sum of electronic and zero-point Energies -899.996399 Eh
Sum of electronic and thermal Energies -899.983268 Eh
Sum of electronic and thermal Enthalpies -899.982324 Eh
Sum of electronic and thermal Free Energies -900.037404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2232 0.0012 0.0035 3.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5533 -116.3202 -87.3807 -0.0118 -0.0165 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License