GENERAL INFO

Title: 000206249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.218548728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4903 -1.6504 0.0010 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5278 -76.7851 -77.1940 2.6576 -0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -624.218561909 Eh
Zero-point correction 0.168700 Eh
Thermal correction to Energy 0.180111 Eh
Thermal correction to Enthalpy 0.181055 Eh
Thermal correction to Gibbs Free Energy 0.131735 Eh
Sum of electronic and zero-point Energies -624.049862 Eh
Sum of electronic and thermal Energies -624.038451 Eh
Sum of electronic and thermal Enthalpies -624.037507 Eh
Sum of electronic and thermal Free Energies -624.086827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5551 1.4620 0.0004 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8004 -77.0393 -77.1939 2.3138 0.0006 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License