GENERAL INFO

Title: 000178243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -853.187312958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4109 -3.9624 0.6009 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4478 -133.5829 -118.5226 -3.7759 0.5680 1.9126

JOB |

Energies

Energy Value Units
SCF Done: -853.187365773 Eh
Zero-point correction 0.211585 Eh
Thermal correction to Energy 0.226145 Eh
Thermal correction to Enthalpy 0.227089 Eh
Thermal correction to Gibbs Free Energy 0.168890 Eh
Sum of electronic and zero-point Energies -852.975780 Eh
Sum of electronic and thermal Energies -852.961221 Eh
Sum of electronic and thermal Enthalpies -852.960277 Eh
Sum of electronic and thermal Free Energies -853.018476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4259 -4.0154 -0.0041 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5031 -133.7800 -118.2834 3.7904 0.0473 -0.1441

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