GENERAL INFO

Title: 000252491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2
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: -755.498741378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4526 -9.3600 0.0063 9.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5847 -93.2793 -96.3302 27.2859 -0.0158 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -755.498740601 Eh
Zero-point correction 0.191910 Eh
Thermal correction to Energy 0.206603 Eh
Thermal correction to Enthalpy 0.207547 Eh
Thermal correction to Gibbs Free Energy 0.148019 Eh
Sum of electronic and zero-point Energies -755.306831 Eh
Sum of electronic and thermal Energies -755.292138 Eh
Sum of electronic and thermal Enthalpies -755.291193 Eh
Sum of electronic and thermal Free Energies -755.350722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2645 -9.3672 0.0020 9.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4729 -95.5835 -96.3301 26.2859 -0.0053 0.0083

Report data Creative Commons License
This HTML file Creative Commons License