GENERAL INFO

Title: 000250736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O
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: -680.441048648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2720 4.3069 -1.1544 9.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1702 -73.8171 -88.8156 17.5535 -6.1746 -5.8524

JOB |

Energies

Energy Value Units
SCF Done: -680.441013480 Eh
Zero-point correction 0.191410 Eh
Thermal correction to Energy 0.204146 Eh
Thermal correction to Enthalpy 0.205091 Eh
Thermal correction to Gibbs Free Energy 0.151989 Eh
Sum of electronic and zero-point Energies -680.249603 Eh
Sum of electronic and thermal Energies -680.236867 Eh
Sum of electronic and thermal Enthalpies -680.235923 Eh
Sum of electronic and thermal Free Energies -680.289025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4016 4.2091 0.0188 9.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6516 -71.2142 -90.8514 18.2509 0.1328 -0.0668

Report data Creative Commons License
This HTML file Creative Commons License