GENERAL INFO

Title: 000285050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178330
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: -778.519386361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 -0.1527 0.3858 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5874 -106.0407 -107.8665 -1.8213 -0.7300 -7.9678

JOB |

Energies

Energy Value Units
SCF Done: -778.519379188 Eh
Zero-point correction 0.218262 Eh
Thermal correction to Energy 0.232622 Eh
Thermal correction to Enthalpy 0.233566 Eh
Thermal correction to Gibbs Free Energy 0.176211 Eh
Sum of electronic and zero-point Energies -778.301117 Eh
Sum of electronic and thermal Energies -778.286757 Eh
Sum of electronic and thermal Enthalpies -778.285813 Eh
Sum of electronic and thermal Free Energies -778.343168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0604 0.1037 0.3934 2.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4474 -107.4708 -106.3904 -2.1381 0.6321 7.9955

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