GENERAL INFO

Title: 000252911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O
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: -778.592496645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6416 -6.2870 -1.4073 6.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8300 -109.0417 -111.0516 0.1911 0.4973 -0.2269

JOB |

Energies

Energy Value Units
SCF Done: -778.592463948 Eh
Zero-point correction 0.222158 Eh
Thermal correction to Energy 0.235953 Eh
Thermal correction to Enthalpy 0.236897 Eh
Thermal correction to Gibbs Free Energy 0.180564 Eh
Sum of electronic and zero-point Energies -778.370306 Eh
Sum of electronic and thermal Energies -778.356511 Eh
Sum of electronic and thermal Enthalpies -778.355567 Eh
Sum of electronic and thermal Free Energies -778.411900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6708 -6.4309 0.0213 6.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8953 -108.6790 -110.8600 0.4017 0.0284 0.1101

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