GENERAL INFO

Title: 000083346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -378.360919733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0804 1.2556 0.0006 4.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9275 -40.9052 -47.7209 2.8160 0.0033 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -378.360912872 Eh
Zero-point correction 0.106311 Eh
Thermal correction to Energy 0.112586 Eh
Thermal correction to Enthalpy 0.113531 Eh
Thermal correction to Gibbs Free Energy 0.075857 Eh
Sum of electronic and zero-point Energies -378.254602 Eh
Sum of electronic and thermal Energies -378.248326 Eh
Sum of electronic and thermal Enthalpies -378.247382 Eh
Sum of electronic and thermal Free Energies -378.285056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1069 1.1656 0.0005 4.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1087 -41.0198 -47.7209 3.1051 0.0024 0.0000

Report data Creative Commons License
This HTML file Creative Commons License