GENERAL INFO

Title: 000094367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3
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: -473.812311018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4281 -0.0018 -0.1827 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7084 -56.1109 -68.5016 -0.0218 3.1720 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -473.812318906 Eh
Zero-point correction 0.154737 Eh
Thermal correction to Energy 0.164652 Eh
Thermal correction to Enthalpy 0.165596 Eh
Thermal correction to Gibbs Free Energy 0.119478 Eh
Sum of electronic and zero-point Energies -473.657582 Eh
Sum of electronic and thermal Energies -473.647667 Eh
Sum of electronic and thermal Enthalpies -473.646723 Eh
Sum of electronic and thermal Free Energies -473.692841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4331 -0.0060 -0.0961 2.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3451 -56.1110 -68.7244 0.0198 -3.2696 -0.0069

Report data Creative Commons License
This HTML file Creative Commons License