GENERAL INFO

Title: 000094984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 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: -521.945537328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1270 -2.9042 0.1874 5.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7310 -66.3532 -63.8105 -8.1241 0.3088 -0.0455

JOB |

Energies

Energy Value Units
SCF Done: -521.945536542 Eh
Zero-point correction 0.125248 Eh
Thermal correction to Energy 0.134059 Eh
Thermal correction to Enthalpy 0.135003 Eh
Thermal correction to Gibbs Free Energy 0.091312 Eh
Sum of electronic and zero-point Energies -521.820289 Eh
Sum of electronic and thermal Energies -521.811478 Eh
Sum of electronic and thermal Enthalpies -521.810534 Eh
Sum of electronic and thermal Free Energies -521.854225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1338 2.9005 0.0060 5.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3622 -66.6011 -63.8087 -8.4132 0.0459 0.0093

Report data Creative Commons License
This HTML file Creative Commons License