GENERAL INFO

Title: 000271079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2
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: -303.199145405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7220 3.5169 0.0009 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7624 -34.2513 -45.5566 6.6209 -0.0129 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -303.199160334 Eh
Zero-point correction 0.101997 Eh
Thermal correction to Energy 0.108130 Eh
Thermal correction to Enthalpy 0.109074 Eh
Thermal correction to Gibbs Free Energy 0.071777 Eh
Sum of electronic and zero-point Energies -303.097163 Eh
Sum of electronic and thermal Energies -303.091031 Eh
Sum of electronic and thermal Enthalpies -303.090086 Eh
Sum of electronic and thermal Free Energies -303.127384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5725 -3.5862 0.0053 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3458 -35.1010 -45.5569 -7.1499 0.0232 0.0147

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