GENERAL INFO

Title: 000090501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -380.497505326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2644 -0.9890 2.2140 3.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4954 -46.1009 -54.1279 5.1600 8.6949 0.8699

JOB |

Energies

Energy Value Units
SCF Done: -380.497502656 Eh
Zero-point correction 0.134638 Eh
Thermal correction to Energy 0.143409 Eh
Thermal correction to Enthalpy 0.144353 Eh
Thermal correction to Gibbs Free Energy 0.100305 Eh
Sum of electronic and zero-point Energies -380.362865 Eh
Sum of electronic and thermal Energies -380.354093 Eh
Sum of electronic and thermal Enthalpies -380.353149 Eh
Sum of electronic and thermal Free Energies -380.397198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8974 0.8532 2.5841 3.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0035 -44.4090 -56.0909 3.1360 -8.5039 -0.4036

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