GENERAL INFO

Title: 000109370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 2
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: -717.465310526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7044 -0.0743 -2.8852 3.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5896 -95.7091 -85.9328 1.6259 -0.9261 2.4528

JOB |

Energies

Energy Value Units
SCF Done: -717.465312123 Eh
Zero-point correction 0.186788 Eh
Thermal correction to Energy 0.200675 Eh
Thermal correction to Enthalpy 0.201620 Eh
Thermal correction to Gibbs Free Energy 0.145668 Eh
Sum of electronic and zero-point Energies -717.278524 Eh
Sum of electronic and thermal Energies -717.264637 Eh
Sum of electronic and thermal Enthalpies -717.263693 Eh
Sum of electronic and thermal Free Energies -717.319644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6759 0.0057 2.9127 3.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7007 -95.7582 -86.3033 -1.1467 1.0861 2.6030

Report data Creative Commons License
This HTML file Creative Commons License