GENERAL INFO

Title: 000010994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -303.181314267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.9383 -0.1121 3.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4325 -40.3684 -39.2704 0.0011 -0.0006 -0.0842

JOB |

Energies

Energy Value Units
SCF Done: -303.181316022 Eh
Zero-point correction 0.099721 Eh
Thermal correction to Energy 0.107318 Eh
Thermal correction to Enthalpy 0.108262 Eh
Thermal correction to Gibbs Free Energy 0.067297 Eh
Sum of electronic and zero-point Energies -303.081595 Eh
Sum of electronic and thermal Energies -303.073998 Eh
Sum of electronic and thermal Enthalpies -303.073054 Eh
Sum of electronic and thermal Free Energies -303.114019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.9399 0.0001 3.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4325 -40.8860 -39.2665 0.0009 0.0000 0.0011

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