GENERAL INFO

Title: 000010971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6235
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: -414.236950914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0230 0.0000 0.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2055 -47.0788 -53.1959 0.1078 -21.1638 0.0741

JOB |

Energies

Energy Value Units
SCF Done: -414.236963885 Eh
Zero-point correction 0.081410 Eh
Thermal correction to Energy 0.089823 Eh
Thermal correction to Enthalpy 0.090767 Eh
Thermal correction to Gibbs Free Energy 0.046110 Eh
Sum of electronic and zero-point Energies -414.155554 Eh
Sum of electronic and thermal Energies -414.147141 Eh
Sum of electronic and thermal Enthalpies -414.146197 Eh
Sum of electronic and thermal Free Energies -414.190853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 0.0230 0.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3566 -45.0458 -47.1039 23.8518 -0.0004 -0.0003

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