GENERAL INFO

Title: 000284175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O
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: -681.574540693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5317 -4.4415 0.2110 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3013 -100.7168 -89.3786 -2.8275 1.5455 -1.3438

JOB |

Energies

Energy Value Units
SCF Done: -681.574549953 Eh
Zero-point correction 0.212672 Eh
Thermal correction to Energy 0.225797 Eh
Thermal correction to Enthalpy 0.226742 Eh
Thermal correction to Gibbs Free Energy 0.174467 Eh
Sum of electronic and zero-point Energies -681.361878 Eh
Sum of electronic and thermal Energies -681.348753 Eh
Sum of electronic and thermal Enthalpies -681.347808 Eh
Sum of electronic and thermal Free Energies -681.400083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4895 -4.4423 -0.2818 4.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1540 -101.2443 -89.3707 2.1210 1.3071 1.0924

Report data Creative Commons License
This HTML file Creative Commons License