GENERAL INFO

Title: 000152421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 1
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: -647.157051426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1016 -2.0120 -1.6376 4.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7004 -61.3771 -93.3253 -0.3563 -0.3098 6.7961

JOB |

Energies

Energy Value Units
SCF Done: -647.157049608 Eh
Zero-point correction 0.193109 Eh
Thermal correction to Energy 0.204892 Eh
Thermal correction to Enthalpy 0.205837 Eh
Thermal correction to Gibbs Free Energy 0.154654 Eh
Sum of electronic and zero-point Energies -646.963941 Eh
Sum of electronic and thermal Energies -646.952157 Eh
Sum of electronic and thermal Enthalpies -646.951213 Eh
Sum of electronic and thermal Free Energies -647.002395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1325 1.9699 -1.6296 4.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7487 -61.7226 -93.3915 -0.5417 0.4007 -6.4618

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