GENERAL INFO

Title: 000269088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10FNOS
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: -1166.34839058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1109 2.2553 -0.6346 5.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3937 -107.5799 -113.8836 10.3769 7.2845 -3.0838

JOB |

Energies

Energy Value Units
SCF Done: -1166.34834840 Eh
Zero-point correction 0.202659 Eh
Thermal correction to Energy 0.218401 Eh
Thermal correction to Enthalpy 0.219346 Eh
Thermal correction to Gibbs Free Energy 0.158868 Eh
Sum of electronic and zero-point Energies -1166.145689 Eh
Sum of electronic and thermal Energies -1166.129947 Eh
Sum of electronic and thermal Enthalpies -1166.129003 Eh
Sum of electronic and thermal Free Energies -1166.189481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3065 -1.6723 0.8116 5.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4000 -106.7089 -113.2850 -12.8677 -6.0416 -3.1463

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