GENERAL INFO

Title: 000256188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O
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: -379.528399972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9254 -1.8536 1.2079 3.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9905 -49.4364 -47.4112 4.3046 -1.3495 1.2940

JOB |

Energies

Energy Value Units
SCF Done: -379.528424860 Eh
Zero-point correction 0.125829 Eh
Thermal correction to Energy 0.134971 Eh
Thermal correction to Enthalpy 0.135915 Eh
Thermal correction to Gibbs Free Energy 0.091055 Eh
Sum of electronic and zero-point Energies -379.402596 Eh
Sum of electronic and thermal Energies -379.393454 Eh
Sum of electronic and thermal Enthalpies -379.392510 Eh
Sum of electronic and thermal Free Energies -379.437370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2170 -1.7615 0.0182 3.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6266 -48.4333 -46.7010 -2.8635 0.0493 -0.0031

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