GENERAL INFO

Title: 000284024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2
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: -343.589500844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9599 -0.5145 0.4827 4.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3980 -50.2428 -46.3265 -8.3798 0.2043 -0.7981

JOB |

Energies

Energy Value Units
SCF Done: -343.589517625 Eh
Zero-point correction 0.150087 Eh
Thermal correction to Energy 0.158900 Eh
Thermal correction to Enthalpy 0.159844 Eh
Thermal correction to Gibbs Free Energy 0.116297 Eh
Sum of electronic and zero-point Energies -343.439431 Eh
Sum of electronic and thermal Energies -343.430618 Eh
Sum of electronic and thermal Enthalpies -343.429674 Eh
Sum of electronic and thermal Free Energies -343.473221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9295 0.6776 0.5278 4.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5340 -50.8549 -46.3759 -8.9375 -0.1532 0.7908

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