GENERAL INFO

Title: 000075744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -416.537714362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3983 0.0006 0.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8097 -44.3837 -49.2964 0.0000 -1.5014 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -416.537716399 Eh
Zero-point correction 0.122894 Eh
Thermal correction to Energy 0.132442 Eh
Thermal correction to Enthalpy 0.133386 Eh
Thermal correction to Gibbs Free Energy 0.087422 Eh
Sum of electronic and zero-point Energies -416.414822 Eh
Sum of electronic and thermal Energies -416.405274 Eh
Sum of electronic and thermal Enthalpies -416.404330 Eh
Sum of electronic and thermal Free Energies -416.450295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3983 0.0005 0.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8335 -44.4031 -49.2726 0.0000 -1.5362 0.0022

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