GENERAL INFO

Title: 000294460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4
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: -605.264848863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0687 -4.2111 -0.2422 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2902 -68.1361 -82.7171 -6.8325 -5.2119 0.1191

JOB |

Energies

Energy Value Units
SCF Done: -605.264841525 Eh
Zero-point correction 0.187779 Eh
Thermal correction to Energy 0.199316 Eh
Thermal correction to Enthalpy 0.200260 Eh
Thermal correction to Gibbs Free Energy 0.149521 Eh
Sum of electronic and zero-point Energies -605.077063 Eh
Sum of electronic and thermal Energies -605.065526 Eh
Sum of electronic and thermal Enthalpies -605.064581 Eh
Sum of electronic and thermal Free Energies -605.115320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 4.1906 0.4089 4.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1610 -68.6801 -82.7856 6.7023 5.7097 0.5943

Report data Creative Commons License
This HTML file Creative Commons License