GENERAL INFO

Title: 000290847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O2
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: -853.698708295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5422 -3.6393 0.0005 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3330 -103.2704 -116.2096 23.1022 -0.0037 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -853.698708743 Eh
Zero-point correction 0.223986 Eh
Thermal correction to Energy 0.239667 Eh
Thermal correction to Enthalpy 0.240611 Eh
Thermal correction to Gibbs Free Energy 0.179269 Eh
Sum of electronic and zero-point Energies -853.474723 Eh
Sum of electronic and thermal Energies -853.459041 Eh
Sum of electronic and thermal Enthalpies -853.458097 Eh
Sum of electronic and thermal Free Energies -853.519440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5131 3.6675 0.0005 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8656 -102.8414 -116.2096 22.8636 0.0034 -0.0002

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