GENERAL INFO

Title: 4b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443356
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C12H6N3
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -624.839227420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5201 1.7407 -5.8635 8.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7422 -113.6546 -101.5889 -5.5641 0.7333 4.5117

JOB |

Energies

Energy Value Units
SCF Done: -624.839227420 Eh
Zero-point correction 0.144776 Eh
Thermal correction to Energy 0.156230 Eh
Thermal correction to Enthalpy 0.157174 Eh
Thermal correction to Gibbs Free Energy 0.107183 Eh
Sum of electronic and zero-point Energies -624.694451 Eh
Sum of electronic and thermal Energies -624.682997 Eh
Sum of electronic and thermal Enthalpies -624.682053 Eh
Sum of electronic and thermal Free Energies -624.732045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5201 1.7407 -5.8635 8.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7423 -113.6547 -101.5889 -5.5641 0.7333 4.5117

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