GENERAL INFO

Title: 000007604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 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: -494.962365864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5231 -4.9932 0.0085 5.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5526 -56.4949 -70.2262 -6.5965 0.0475 0.0277

JOB |

Energies

Energy Value Units
SCF Done: -494.962365684 Eh
Zero-point correction 0.168338 Eh
Thermal correction to Energy 0.178361 Eh
Thermal correction to Enthalpy 0.179306 Eh
Thermal correction to Gibbs Free Energy 0.132900 Eh
Sum of electronic and zero-point Energies -494.794027 Eh
Sum of electronic and thermal Energies -494.784004 Eh
Sum of electronic and thermal Enthalpies -494.783060 Eh
Sum of electronic and thermal Free Energies -494.829465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4504 -5.0293 0.0084 5.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0915 -57.1524 -70.2263 -6.3728 0.0512 0.0208

Report data Creative Commons License
This HTML file Creative Commons License