GENERAL INFO

Title: 000253283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.320471772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5621 -6.8929 0.0015 6.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5450 -106.4905 -88.4862 1.6393 0.0027 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -665.320486589 Eh
Zero-point correction 0.209364 Eh
Thermal correction to Energy 0.221135 Eh
Thermal correction to Enthalpy 0.222079 Eh
Thermal correction to Gibbs Free Energy 0.171059 Eh
Sum of electronic and zero-point Energies -665.111123 Eh
Sum of electronic and thermal Energies -665.099352 Eh
Sum of electronic and thermal Enthalpies -665.098407 Eh
Sum of electronic and thermal Free Energies -665.149428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6651 6.8837 0.0015 6.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5546 -107.5441 -88.4864 0.8273 -0.0028 -0.0084

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