GENERAL INFO

Title: 000070922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -338.194669121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7282 3.9739 0.0002 5.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1223 -31.1258 -35.8382 -8.1007 0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -338.194673768 Eh
Zero-point correction 0.071531 Eh
Thermal correction to Energy 0.077740 Eh
Thermal correction to Enthalpy 0.078684 Eh
Thermal correction to Gibbs Free Energy 0.041672 Eh
Sum of electronic and zero-point Energies -338.123143 Eh
Sum of electronic and thermal Energies -338.116934 Eh
Sum of electronic and thermal Enthalpies -338.115989 Eh
Sum of electronic and thermal Free Energies -338.153002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9430 -3.7608 -0.0002 5.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5188 -32.3919 -35.8383 8.2173 -0.0011 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License