GENERAL INFO

Title: 000015617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11307
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: -304.415001398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2114 3.1018 0.0005 4.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1512 -40.7480 -44.3530 2.6732 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -304.415003471 Eh
Zero-point correction 0.123844 Eh
Thermal correction to Energy 0.130186 Eh
Thermal correction to Enthalpy 0.131130 Eh
Thermal correction to Gibbs Free Energy 0.093722 Eh
Sum of electronic and zero-point Energies -304.291159 Eh
Sum of electronic and thermal Energies -304.284817 Eh
Sum of electronic and thermal Enthalpies -304.283873 Eh
Sum of electronic and thermal Free Energies -304.321281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8122 3.4675 0.0005 4.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1565 -41.6344 -44.3532 2.7731 0.0003 -0.0002

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