GENERAL INFO

Title: 000018922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13202
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: -303.214234110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0539 -2.3298 0.0007 3.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6804 -38.5621 -42.3980 -1.9215 0.0024 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -303.214235033 Eh
Zero-point correction 0.101764 Eh
Thermal correction to Energy 0.107048 Eh
Thermal correction to Enthalpy 0.107992 Eh
Thermal correction to Gibbs Free Energy 0.072748 Eh
Sum of electronic and zero-point Energies -303.112471 Eh
Sum of electronic and thermal Energies -303.107187 Eh
Sum of electronic and thermal Enthalpies -303.106243 Eh
Sum of electronic and thermal Free Energies -303.141487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0723 2.3135 0.0007 3.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9864 -38.6798 -42.3981 -1.7268 -0.0019 0.0000

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