GENERAL INFO

Title: 000082608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -418.565443329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4429 -1.0568 0.0368 6.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6102 -54.3076 -58.1978 0.0408 -1.6238 -2.4052

JOB |

Energies

Energy Value Units
SCF Done: -418.565422562 Eh
Zero-point correction 0.141424 Eh
Thermal correction to Energy 0.150625 Eh
Thermal correction to Enthalpy 0.151570 Eh
Thermal correction to Gibbs Free Energy 0.106867 Eh
Sum of electronic and zero-point Energies -418.423998 Eh
Sum of electronic and thermal Energies -418.414797 Eh
Sum of electronic and thermal Enthalpies -418.413853 Eh
Sum of electronic and thermal Free Energies -418.458555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4251 1.1196 0.3008 6.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0227 -53.2652 -59.3273 -1.2248 1.5928 -0.4064

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