GENERAL INFO

Title: 000155138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -343.641010597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2455 -0.1427 1.5530 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7546 -44.5347 -48.8812 -0.0859 1.5961 -1.3063

JOB |

Energies

Energy Value Units
SCF Done: -343.641014386 Eh
Zero-point correction 0.153758 Eh
Thermal correction to Energy 0.161314 Eh
Thermal correction to Enthalpy 0.162258 Eh
Thermal correction to Gibbs Free Energy 0.122029 Eh
Sum of electronic and zero-point Energies -343.487256 Eh
Sum of electronic and thermal Energies -343.479700 Eh
Sum of electronic and thermal Enthalpies -343.478756 Eh
Sum of electronic and thermal Free Energies -343.518986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2192 -0.1746 1.6201 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9146 -44.4882 -49.0850 -0.1762 2.1711 -1.2151

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