GENERAL INFO

Title: 000201990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121459
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: -343.657551288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1249 0.1613 -0.6421 3.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4177 -44.0709 -51.1292 4.6187 -0.2239 0.8346

JOB |

Energies

Energy Value Units
SCF Done: -343.657565502 Eh
Zero-point correction 0.153195 Eh
Thermal correction to Energy 0.161347 Eh
Thermal correction to Enthalpy 0.162291 Eh
Thermal correction to Gibbs Free Energy 0.119290 Eh
Sum of electronic and zero-point Energies -343.504370 Eh
Sum of electronic and thermal Energies -343.496219 Eh
Sum of electronic and thermal Enthalpies -343.495274 Eh
Sum of electronic and thermal Free Energies -343.538275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1246 0.3038 0.5882 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2526 -44.5845 -50.7816 -4.8144 0.3850 -1.6679

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