GENERAL INFO

Title: 000019303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4
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: -643.214813682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4207 1.7723 -0.8908 5.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2836 -96.1215 -86.6357 -4.1112 12.8969 -9.3410

JOB |

Energies

Energy Value Units
SCF Done: -643.214818436 Eh
Zero-point correction 0.187823 Eh
Thermal correction to Energy 0.201819 Eh
Thermal correction to Enthalpy 0.202764 Eh
Thermal correction to Gibbs Free Energy 0.144264 Eh
Sum of electronic and zero-point Energies -643.026996 Eh
Sum of electronic and thermal Energies -643.012999 Eh
Sum of electronic and thermal Enthalpies -643.012055 Eh
Sum of electronic and thermal Free Energies -643.070555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5003 -1.2909 -1.1823 5.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1104 -83.9804 -99.0567 13.3755 1.8494 7.7322

Report data Creative Commons License
This HTML file Creative Commons License