GENERAL INFO

Title: 000121807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.232072163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5292 -1.9148 -2.5491 3.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7282 -57.8032 -60.6681 -0.4246 -5.0655 4.8110

JOB |

Energies

Energy Value Units
SCF Done: -623.232095924 Eh
Zero-point correction 0.153333 Eh
Thermal correction to Energy 0.165519 Eh
Thermal correction to Enthalpy 0.166463 Eh
Thermal correction to Gibbs Free Energy 0.113173 Eh
Sum of electronic and zero-point Energies -623.078763 Eh
Sum of electronic and thermal Energies -623.066577 Eh
Sum of electronic and thermal Enthalpies -623.065633 Eh
Sum of electronic and thermal Free Energies -623.118922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2296 -2.8656 -0.8176 3.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0630 -54.6092 -63.9665 -2.8179 -4.4378 -0.1378

Report data Creative Commons License
This HTML file Creative Commons License