GENERAL INFO

Title: 000076981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 O 2
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: -453.501977456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8710 0.5530 -0.0020 1.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9274 -55.8705 -53.2950 -14.1967 -0.0106 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -453.501974571 Eh
Zero-point correction 0.109967 Eh
Thermal correction to Energy 0.118531 Eh
Thermal correction to Enthalpy 0.119475 Eh
Thermal correction to Gibbs Free Energy 0.075936 Eh
Sum of electronic and zero-point Energies -453.392007 Eh
Sum of electronic and thermal Energies -453.383443 Eh
Sum of electronic and thermal Enthalpies -453.382499 Eh
Sum of electronic and thermal Free Energies -453.426038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8548 -0.6049 0.0030 1.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1716 -56.6618 -53.2950 13.7546 -0.0035 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License