GENERAL INFO

Title: 000137595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 1
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: -339.054193390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1618 0.0000 -0.0003 1.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9475 -30.2510 -41.6884 0.0008 -0.0020 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -339.054193391 Eh
Zero-point correction 0.078704 Eh
Thermal correction to Energy 0.083836 Eh
Thermal correction to Enthalpy 0.084780 Eh
Thermal correction to Gibbs Free Energy 0.049872 Eh
Sum of electronic and zero-point Energies -338.975489 Eh
Sum of electronic and thermal Energies -338.970357 Eh
Sum of electronic and thermal Enthalpies -338.969413 Eh
Sum of electronic and thermal Free Energies -339.004321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1618 0.0000 -0.0003 1.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8372 -30.2510 -41.6884 0.0000 0.0020 0.0001

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