GENERAL INFO

Title: 000020686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13664
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: -342.434645598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 3.3997 -1.7299 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5674 -50.8523 -45.6718 8.7638 1.5859 0.8554

JOB |

Energies

Energy Value Units
SCF Done: -342.434634943 Eh
Zero-point correction 0.127225 Eh
Thermal correction to Energy 0.136260 Eh
Thermal correction to Enthalpy 0.137204 Eh
Thermal correction to Gibbs Free Energy 0.092823 Eh
Sum of electronic and zero-point Energies -342.307410 Eh
Sum of electronic and thermal Energies -342.298375 Eh
Sum of electronic and thermal Enthalpies -342.297431 Eh
Sum of electronic and thermal Free Energies -342.341812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 -3.1542 1.8985 4.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6810 -52.5331 -45.8587 -9.5963 -1.5990 1.1711

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