GENERAL INFO

Title: 000295448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FNO2S
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: -1242.67991691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7912 0.9773 -1.3745 2.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8846 -115.1425 -118.8863 4.4184 -9.1605 4.4848

JOB |

Energies

Energy Value Units
SCF Done: -1242.67995157 Eh
Zero-point correction 0.228094 Eh
Thermal correction to Energy 0.245916 Eh
Thermal correction to Enthalpy 0.246860 Eh
Thermal correction to Gibbs Free Energy 0.178478 Eh
Sum of electronic and zero-point Energies -1242.451857 Eh
Sum of electronic and thermal Energies -1242.434035 Eh
Sum of electronic and thermal Enthalpies -1242.433091 Eh
Sum of electronic and thermal Free Energies -1242.501474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8541 0.0999 1.6135 2.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3425 -112.0926 -121.1354 2.8032 10.0123 -0.5876

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