GENERAL INFO

Title: 000147617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80731
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: -416.573850680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4272 1.2016 0.5219 4.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2339 -47.0602 -45.4171 -5.2025 -1.7832 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -416.573825440 Eh
Zero-point correction 0.126065 Eh
Thermal correction to Energy 0.134177 Eh
Thermal correction to Enthalpy 0.135121 Eh
Thermal correction to Gibbs Free Energy 0.092961 Eh
Sum of electronic and zero-point Energies -416.447760 Eh
Sum of electronic and thermal Energies -416.439649 Eh
Sum of electronic and thermal Enthalpies -416.438704 Eh
Sum of electronic and thermal Free Energies -416.480864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4711 -1.0139 0.5449 4.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2840 -47.6599 -45.2196 -5.8774 1.3502 0.2482

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