GENERAL INFO

Title: 000142327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -342.863743008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1411 1.5757 0.0540 1.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0229 -28.8330 -49.3892 0.9180 -0.0364 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -342.863743610 Eh
Zero-point correction 0.144907 Eh
Thermal correction to Energy 0.152361 Eh
Thermal correction to Enthalpy 0.153305 Eh
Thermal correction to Gibbs Free Energy 0.113353 Eh
Sum of electronic and zero-point Energies -342.718837 Eh
Sum of electronic and thermal Energies -342.711382 Eh
Sum of electronic and thermal Enthalpies -342.710438 Eh
Sum of electronic and thermal Free Energies -342.750391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0514 -1.2773 0.0662 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0314 -29.0054 -49.3888 0.9809 0.0702 0.0039

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