GENERAL INFO

Title: 000064114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 O 2
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: -853.730829740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0789 -8.2617 1.2043 8.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2474 -104.8041 -116.2963 -1.5783 0.2414 -0.5566

JOB |

Energies

Energy Value Units
SCF Done: -853.730823262 Eh
Zero-point correction 0.225400 Eh
Thermal correction to Energy 0.240551 Eh
Thermal correction to Enthalpy 0.241495 Eh
Thermal correction to Gibbs Free Energy 0.182543 Eh
Sum of electronic and zero-point Energies -853.505424 Eh
Sum of electronic and thermal Energies -853.490272 Eh
Sum of electronic and thermal Enthalpies -853.489328 Eh
Sum of electronic and thermal Free Energies -853.548280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0240 -8.3622 0.0081 8.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3462 -104.6610 -116.2183 1.6394 -0.0530 0.0497

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