GENERAL INFO

Title: 000284397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179979
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: -1242.50663074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3024 5.8436 0.0350 6.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8212 -125.5829 -121.4566 20.2644 -3.0288 -0.6313

JOB |

Energies

Energy Value Units
SCF Done: -1242.50663013 Eh
Zero-point correction 0.228702 Eh
Thermal correction to Energy 0.245190 Eh
Thermal correction to Enthalpy 0.246134 Eh
Thermal correction to Gibbs Free Energy 0.183864 Eh
Sum of electronic and zero-point Energies -1242.277928 Eh
Sum of electronic and thermal Energies -1242.261440 Eh
Sum of electronic and thermal Enthalpies -1242.260496 Eh
Sum of electronic and thermal Free Energies -1242.322766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5706 5.7306 -0.0207 6.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1671 -121.9266 -121.4706 19.1790 -3.1847 -0.6612

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