GENERAL INFO

Title: 000063164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 1
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: -587.101645576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1017 -1.1606 0.6701 1.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0099 -80.8449 -74.9731 8.2085 -0.4533 1.0344

JOB |

Energies

Energy Value Units
SCF Done: -587.101624402 Eh
Zero-point correction 0.170594 Eh
Thermal correction to Energy 0.181121 Eh
Thermal correction to Enthalpy 0.182065 Eh
Thermal correction to Gibbs Free Energy 0.134394 Eh
Sum of electronic and zero-point Energies -586.931031 Eh
Sum of electronic and thermal Energies -586.920504 Eh
Sum of electronic and thermal Enthalpies -586.919560 Eh
Sum of electronic and thermal Free Energies -586.967230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 1.0837 0.7762 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8993 -79.6159 -75.1789 8.7940 1.3527 -1.3445

Report data Creative Commons License
This HTML file Creative Commons License