GENERAL INFO

Title: 000240719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O2
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: -455.941527472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8200 2.6500 -0.1758 4.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2182 -51.8144 -53.9749 8.5863 0.0740 -0.6502

JOB |

Energies

Energy Value Units
SCF Done: -455.941509821 Eh
Zero-point correction 0.154139 Eh
Thermal correction to Energy 0.163819 Eh
Thermal correction to Enthalpy 0.164764 Eh
Thermal correction to Gibbs Free Energy 0.119465 Eh
Sum of electronic and zero-point Energies -455.787371 Eh
Sum of electronic and thermal Energies -455.777691 Eh
Sum of electronic and thermal Enthalpies -455.776746 Eh
Sum of electronic and thermal Free Energies -455.822045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9347 2.4830 0.0054 4.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9822 -52.6096 -53.9713 8.6141 -0.0221 0.0042

Report data Creative Commons License
This HTML file Creative Commons License