GENERAL INFO

Title: 000006234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -377.353012898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 -1.8710 0.8323 2.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4353 -37.0118 -41.0763 -6.6261 1.6014 -3.8254

JOB |

Energies

Energy Value Units
SCF Done: -377.352973790 Eh
Zero-point correction 0.099432 Eh
Thermal correction to Energy 0.106378 Eh
Thermal correction to Enthalpy 0.107322 Eh
Thermal correction to Gibbs Free Energy 0.068762 Eh
Sum of electronic and zero-point Energies -377.253542 Eh
Sum of electronic and thermal Energies -377.246596 Eh
Sum of electronic and thermal Enthalpies -377.245652 Eh
Sum of electronic and thermal Free Energies -377.284211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7550 -2.1200 0.8475 2.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7873 -40.6839 -41.3632 -7.7399 2.3602 -2.9146

Report data Creative Commons License
This HTML file Creative Commons License