GENERAL INFO

Title: 000290957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3
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: -514.264565823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3590 1.2067 0.3894 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0966 -69.2410 -75.0892 2.4951 -2.1053 -1.9407

JOB |

Energies

Energy Value Units
SCF Done: -514.264562082 Eh
Zero-point correction 0.206368 Eh
Thermal correction to Energy 0.218713 Eh
Thermal correction to Enthalpy 0.219657 Eh
Thermal correction to Gibbs Free Energy 0.167063 Eh
Sum of electronic and zero-point Energies -514.058194 Eh
Sum of electronic and thermal Energies -514.045849 Eh
Sum of electronic and thermal Enthalpies -514.044905 Eh
Sum of electronic and thermal Free Energies -514.097499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3685 -1.0351 0.7005 2.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0212 -68.6772 -75.5645 3.3889 1.4113 0.1001

Report data Creative Commons License
This HTML file Creative Commons License