GENERAL INFO

Title: 000269090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12FNO2S
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: -1318.81441714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2287 7.0789 -0.2218 7.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2151 -133.6461 -129.3231 -3.4484 3.1149 -6.9773

JOB |

Energies

Energy Value Units
SCF Done: -1318.81442828 Eh
Zero-point correction 0.239470 Eh
Thermal correction to Energy 0.258685 Eh
Thermal correction to Enthalpy 0.259630 Eh
Thermal correction to Gibbs Free Energy 0.189839 Eh
Sum of electronic and zero-point Energies -1318.574958 Eh
Sum of electronic and thermal Energies -1318.555743 Eh
Sum of electronic and thermal Enthalpies -1318.554799 Eh
Sum of electronic and thermal Free Energies -1318.624589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8477 6.7460 0.5232 7.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2634 -137.2964 -128.7358 -0.4615 3.5326 6.2997

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