GENERAL INFO

Title: 000095055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -415.464741709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.9855 0.0005 0.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7415 -35.5084 -44.7689 0.0005 -0.3694 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -415.464741438 Eh
Zero-point correction 0.106249 Eh
Thermal correction to Energy 0.113357 Eh
Thermal correction to Enthalpy 0.114301 Eh
Thermal correction to Gibbs Free Energy 0.074868 Eh
Sum of electronic and zero-point Energies -415.358493 Eh
Sum of electronic and thermal Energies -415.351385 Eh
Sum of electronic and thermal Enthalpies -415.350441 Eh
Sum of electronic and thermal Free Energies -415.389873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9855 -0.0005 0.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7451 -35.5350 -44.7654 -0.0014 0.2000 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License