GENERAL INFO

Title: 000090156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -455.946794119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5881 -7.3561 0.0181 7.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1551 -54.8089 -54.6648 -11.8842 0.0196 0.0245

JOB |

Energies

Energy Value Units
SCF Done: -455.946794721 Eh
Zero-point correction 0.154156 Eh
Thermal correction to Energy 0.164111 Eh
Thermal correction to Enthalpy 0.165055 Eh
Thermal correction to Gibbs Free Energy 0.117526 Eh
Sum of electronic and zero-point Energies -455.792639 Eh
Sum of electronic and thermal Energies -455.782684 Eh
Sum of electronic and thermal Enthalpies -455.781739 Eh
Sum of electronic and thermal Free Energies -455.829269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5110 -7.3619 -0.0006 7.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9677 -55.9303 -54.6647 -12.2705 0.0006 -0.0043

Report data Creative Commons License
This HTML file Creative Commons License