GENERAL INFO

Title: 000096507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 2
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: -600.823928452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1641 5.5701 0.0060 5.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7160 -80.9237 -66.6896 -3.3074 -0.0062 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -600.823942197 Eh
Zero-point correction 0.123407 Eh
Thermal correction to Energy 0.134185 Eh
Thermal correction to Enthalpy 0.135129 Eh
Thermal correction to Gibbs Free Energy 0.086467 Eh
Sum of electronic and zero-point Energies -600.700535 Eh
Sum of electronic and thermal Energies -600.689758 Eh
Sum of electronic and thermal Enthalpies -600.688813 Eh
Sum of electronic and thermal Free Energies -600.737475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4965 -5.4292 0.0022 5.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1468 -81.8627 -66.6901 -2.6461 0.0042 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License