GENERAL INFO

Title: 000081540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 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: -304.409224936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5138 -1.2374 0.6259 4.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6085 -39.1515 -43.9805 4.5614 1.2203 1.4201

JOB |

Energies

Energy Value Units
SCF Done: -304.409239504 Eh
Zero-point correction 0.124880 Eh
Thermal correction to Energy 0.131577 Eh
Thermal correction to Enthalpy 0.132521 Eh
Thermal correction to Gibbs Free Energy 0.093629 Eh
Sum of electronic and zero-point Energies -304.284360 Eh
Sum of electronic and thermal Energies -304.277663 Eh
Sum of electronic and thermal Enthalpies -304.276719 Eh
Sum of electronic and thermal Free Energies -304.315610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5066 1.0505 -0.9398 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8966 -38.7271 -44.3564 -4.8231 -0.0631 0.3606

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