GENERAL INFO

Title: 000251137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6
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: -599.241509328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0213 6.1419 0.7789 6.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4918 -78.3403 -75.1796 0.2449 0.3126 0.2163

JOB |

Energies

Energy Value Units
SCF Done: -599.241498121 Eh
Zero-point correction 0.156193 Eh
Thermal correction to Energy 0.167131 Eh
Thermal correction to Enthalpy 0.168076 Eh
Thermal correction to Gibbs Free Energy 0.118523 Eh
Sum of electronic and zero-point Energies -599.085305 Eh
Sum of electronic and thermal Energies -599.074367 Eh
Sum of electronic and thermal Enthalpies -599.073423 Eh
Sum of electronic and thermal Free Energies -599.122975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9521 6.2012 -0.0988 6.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6399 -79.4978 -75.2757 -0.8513 0.1858 -0.6944

Report data Creative Commons License
This HTML file Creative Commons License