GENERAL INFO

Title: 000075800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -416.669930079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1719 -6.2341 0.4842 6.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7793 -49.3461 -48.3712 4.5495 5.9107 -1.8537

JOB |

Energies

Energy Value Units
SCF Done: -416.669929348 Eh
Zero-point correction 0.125211 Eh
Thermal correction to Energy 0.134981 Eh
Thermal correction to Enthalpy 0.135925 Eh
Thermal correction to Gibbs Free Energy 0.089046 Eh
Sum of electronic and zero-point Energies -416.544719 Eh
Sum of electronic and thermal Energies -416.534949 Eh
Sum of electronic and thermal Enthalpies -416.534005 Eh
Sum of electronic and thermal Free Energies -416.580883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 -6.1477 1.1455 6.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7653 -50.7398 -48.2410 5.5176 5.3282 -1.0379

Report data Creative Commons License
This HTML file Creative Commons License