GENERAL INFO

Title: 000014077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9567
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: -304.337483088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1151 -0.3711 0.7065 4.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8079 -39.8182 -42.7833 -3.1588 -4.0042 -0.7282

JOB |

Energies

Energy Value Units
SCF Done: -304.337467693 Eh
Zero-point correction 0.122310 Eh
Thermal correction to Energy 0.129757 Eh
Thermal correction to Enthalpy 0.130702 Eh
Thermal correction to Gibbs Free Energy 0.090244 Eh
Sum of electronic and zero-point Energies -304.215157 Eh
Sum of electronic and thermal Energies -304.207710 Eh
Sum of electronic and thermal Enthalpies -304.206766 Eh
Sum of electronic and thermal Free Energies -304.247224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1114 0.5991 0.5548 4.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4882 -39.7942 -43.1137 -2.9153 4.6759 0.3533

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