GENERAL INFO

Title: 000263961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2
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: -453.504951975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2431 -0.1911 -0.5967 7.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4794 -48.3412 -52.6197 12.5459 -1.3257 -1.4319

JOB |

Energies

Energy Value Units
SCF Done: -453.504922742 Eh
Zero-point correction 0.110396 Eh
Thermal correction to Energy 0.118439 Eh
Thermal correction to Enthalpy 0.119383 Eh
Thermal correction to Gibbs Free Energy 0.077482 Eh
Sum of electronic and zero-point Energies -453.394526 Eh
Sum of electronic and thermal Energies -453.386484 Eh
Sum of electronic and thermal Enthalpies -453.385540 Eh
Sum of electronic and thermal Free Energies -453.427441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2131 0.9099 0.0008 7.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2049 -50.9248 -52.9205 13.6589 -0.0087 0.0049

Report data Creative Commons License
This HTML file Creative Commons License