GENERAL INFO

Title: 000105266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 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: -811.778015687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3846 -0.2287 0.0048 1.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0265 -98.7180 -109.3244 12.8765 -0.2265 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -811.778016102 Eh
Zero-point correction 0.218812 Eh
Thermal correction to Energy 0.233552 Eh
Thermal correction to Enthalpy 0.234496 Eh
Thermal correction to Gibbs Free Energy 0.176717 Eh
Sum of electronic and zero-point Energies -811.559204 Eh
Sum of electronic and thermal Energies -811.544464 Eh
Sum of electronic and thermal Enthalpies -811.543520 Eh
Sum of electronic and thermal Free Energies -811.601299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3822 -0.2425 0.0160 1.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6202 -98.9884 -109.3248 12.4277 0.0759 -0.0182

Report data Creative Commons License
This HTML file Creative Commons License