GENERAL INFO

Title: 000078857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -585.904215244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5421 -3.7701 0.0032 5.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8408 -69.7098 -77.5456 -8.8734 0.0039 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -585.904204220 Eh
Zero-point correction 0.147507 Eh
Thermal correction to Energy 0.157328 Eh
Thermal correction to Enthalpy 0.158272 Eh
Thermal correction to Gibbs Free Energy 0.111881 Eh
Sum of electronic and zero-point Energies -585.756698 Eh
Sum of electronic and thermal Energies -585.746876 Eh
Sum of electronic and thermal Enthalpies -585.745932 Eh
Sum of electronic and thermal Free Energies -585.792323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4927 3.8158 0.0010 5.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0428 -70.2348 -77.5455 -8.7096 -0.0032 0.0035

Report data Creative Commons License
This HTML file Creative Commons License