GENERAL INFO

Title: 000264215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2
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: -381.688747644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0407 -5.0569 0.0147 5.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7684 -59.5912 -50.5920 0.0617 -5.8386 0.0814

JOB |

Energies

Energy Value Units
SCF Done: -381.688726128 Eh
Zero-point correction 0.154041 Eh
Thermal correction to Energy 0.164363 Eh
Thermal correction to Enthalpy 0.165307 Eh
Thermal correction to Gibbs Free Energy 0.118627 Eh
Sum of electronic and zero-point Energies -381.534685 Eh
Sum of electronic and thermal Energies -381.524363 Eh
Sum of electronic and thermal Enthalpies -381.523419 Eh
Sum of electronic and thermal Free Energies -381.570099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 5.0569 0.0002 5.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3204 -61.2135 -50.0405 -0.0023 4.7029 0.0001

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