GENERAL INFO

Title: 000132468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -929.806868805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1525 -4.7839 1.7808 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6444 -122.1721 -125.4681 16.2629 2.9388 0.8167

JOB |

Energies

Energy Value Units
SCF Done: -929.806879891 Eh
Zero-point correction 0.236421 Eh
Thermal correction to Energy 0.252439 Eh
Thermal correction to Enthalpy 0.253384 Eh
Thermal correction to Gibbs Free Energy 0.192598 Eh
Sum of electronic and zero-point Energies -929.570459 Eh
Sum of electronic and thermal Energies -929.554440 Eh
Sum of electronic and thermal Enthalpies -929.553496 Eh
Sum of electronic and thermal Free Energies -929.614282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1250 -4.8572 1.5900 5.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7071 -122.5522 -125.3141 16.5085 3.5032 0.8674

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