GENERAL INFO

Title: 000185649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -359.652190581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0285 5.4555 0.0075 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5418 -50.3291 -40.9186 -0.1126 -1.6088 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -359.652184576 Eh
Zero-point correction 0.075591 Eh
Thermal correction to Energy 0.081424 Eh
Thermal correction to Enthalpy 0.082368 Eh
Thermal correction to Gibbs Free Energy 0.045553 Eh
Sum of electronic and zero-point Energies -359.576594 Eh
Sum of electronic and thermal Energies -359.570761 Eh
Sum of electronic and thermal Enthalpies -359.569816 Eh
Sum of electronic and thermal Free Energies -359.606631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.7261 -0.0007 5.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6326 -50.9581 -40.8283 0.0004 0.0012 -0.0005

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