GENERAL INFO

Title: 000026331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -342.458943599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8175 -0.2429 -0.0142 0.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9686 -50.3763 -48.3591 -7.0989 -2.3026 0.9292

JOB |

Energies

Energy Value Units
SCF Done: -342.458947486 Eh
Zero-point correction 0.130130 Eh
Thermal correction to Energy 0.137424 Eh
Thermal correction to Enthalpy 0.138368 Eh
Thermal correction to Gibbs Free Energy 0.097851 Eh
Sum of electronic and zero-point Energies -342.328818 Eh
Sum of electronic and thermal Energies -342.321524 Eh
Sum of electronic and thermal Enthalpies -342.320579 Eh
Sum of electronic and thermal Free Energies -342.361096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8215 -0.2202 -0.0639 0.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4935 -49.4168 -48.9761 7.5616 -0.3532 -1.4297

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