GENERAL INFO

Title: 000108066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84594
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: -600.838296333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 -0.0008 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0529 -68.4287 -69.7524 13.2272 16.6935 -1.3087

JOB |

Energies

Energy Value Units
SCF Done: -600.838283950 Eh
Zero-point correction 0.120000 Eh
Thermal correction to Energy 0.131761 Eh
Thermal correction to Enthalpy 0.132705 Eh
Thermal correction to Gibbs Free Energy 0.079646 Eh
Sum of electronic and zero-point Energies -600.718284 Eh
Sum of electronic and thermal Energies -600.706523 Eh
Sum of electronic and thermal Enthalpies -600.705579 Eh
Sum of electronic and thermal Free Energies -600.758638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6473 -70.9174 -67.6687 -21.3881 0.0133 -0.0116

Report data Creative Commons License
This HTML file Creative Commons License