GENERAL INFO

Title: 000073737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43237
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: -304.388188719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9219 0.0012 -0.0054 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7030 -38.3958 -41.4582 -0.0028 0.0114 0.2488

JOB |

Energies

Energy Value Units
SCF Done: -304.388196108 Eh
Zero-point correction 0.125468 Eh
Thermal correction to Energy 0.132233 Eh
Thermal correction to Enthalpy 0.133178 Eh
Thermal correction to Gibbs Free Energy 0.094337 Eh
Sum of electronic and zero-point Energies -304.262729 Eh
Sum of electronic and thermal Energies -304.255963 Eh
Sum of electronic and thermal Enthalpies -304.255018 Eh
Sum of electronic and thermal Free Energies -304.293859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9219 -0.0001 -0.0004 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5190 -38.3916 -41.4624 -0.0001 0.0037 0.2219

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