GENERAL INFO

Title: 000253171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2
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: -419.711344392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1759 2.4502 3.6589 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6390 -70.4022 -58.6911 7.0299 -10.3097 0.7261

JOB |

Energies

Energy Value Units
SCF Done: -419.711369655 Eh
Zero-point correction 0.159796 Eh
Thermal correction to Energy 0.170993 Eh
Thermal correction to Enthalpy 0.171937 Eh
Thermal correction to Gibbs Free Energy 0.121462 Eh
Sum of electronic and zero-point Energies -419.551573 Eh
Sum of electronic and thermal Energies -419.540377 Eh
Sum of electronic and thermal Enthalpies -419.539432 Eh
Sum of electronic and thermal Free Energies -419.589908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1027 -1.7423 4.0647 4.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2302 -70.5827 -59.8615 8.5714 9.4308 1.3919

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