GENERAL INFO

Title: 000230892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5
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: -623.687604258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9585 -6.0492 0.1739 9.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2003 -73.3883 -84.8446 6.0997 -0.2851 0.1503

JOB |

Energies

Energy Value Units
SCF Done: -623.687605789 Eh
Zero-point correction 0.219374 Eh
Thermal correction to Energy 0.232785 Eh
Thermal correction to Enthalpy 0.233729 Eh
Thermal correction to Gibbs Free Energy 0.178328 Eh
Sum of electronic and zero-point Energies -623.468232 Eh
Sum of electronic and thermal Energies -623.454821 Eh
Sum of electronic and thermal Enthalpies -623.453877 Eh
Sum of electronic and thermal Free Energies -623.509278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8494 6.1717 0.1953 9.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5599 -74.5720 -84.8390 -8.1790 -0.4284 0.1262

Report data Creative Commons License
This HTML file Creative Commons License