GENERAL INFO

Title: 7a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443352
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C7H9N3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -436.196620126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0490 3.2223 0.6228 4.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2792 -59.1167 -52.9654 6.0290 -0.8287 -4.6705

JOB |

Energies

Energy Value Units
SCF Done: -436.196620126 Eh
Zero-point correction 0.153805 Eh
Thermal correction to Energy 0.163349 Eh
Thermal correction to Enthalpy 0.164294 Eh
Thermal correction to Gibbs Free Energy 0.119368 Eh
Sum of electronic and zero-point Energies -436.042815 Eh
Sum of electronic and thermal Energies -436.033271 Eh
Sum of electronic and thermal Enthalpies -436.032327 Eh
Sum of electronic and thermal Free Energies -436.077252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0490 3.2223 0.6228 4.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2792 -59.1167 -52.9654 6.0290 -0.8287 -4.6705

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