GENERAL INFO

Title: 000252163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N5O2
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: -732.316474375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6306 -1.7457 0.1230 6.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2978 -72.3348 -88.5728 -2.6454 -0.1631 -0.1711

JOB |

Energies

Energy Value Units
SCF Done: -732.316467765 Eh
Zero-point correction 0.156413 Eh
Thermal correction to Energy 0.168488 Eh
Thermal correction to Enthalpy 0.169432 Eh
Thermal correction to Gibbs Free Energy 0.118124 Eh
Sum of electronic and zero-point Energies -732.160055 Eh
Sum of electronic and thermal Energies -732.147980 Eh
Sum of electronic and thermal Enthalpies -732.147036 Eh
Sum of electronic and thermal Free Energies -732.198344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6650 1.6138 -0.0019 6.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5768 -72.5020 -88.5702 3.0638 0.0400 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License