GENERAL INFO

Title: 000021954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -414.250218900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7940 -0.0004 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9241 -30.6856 -46.9097 0.0010 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -414.250218899 Eh
Zero-point correction 0.082757 Eh
Thermal correction to Energy 0.089557 Eh
Thermal correction to Enthalpy 0.090501 Eh
Thermal correction to Gibbs Free Energy 0.051790 Eh
Sum of electronic and zero-point Energies -414.167462 Eh
Sum of electronic and thermal Energies -414.160662 Eh
Sum of electronic and thermal Enthalpies -414.159717 Eh
Sum of electronic and thermal Free Energies -414.198429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7940 0.0004 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9241 -30.8542 -46.9097 -0.0001 0.0005 0.0007

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