GENERAL INFO

Title: 000257528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18FNO2S
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: -1322.18584141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1475 -5.9292 -5.0049 8.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9393 -137.9946 -133.1882 -5.8615 6.2808 -8.0803

JOB |

Energies

Energy Value Units
SCF Done: -1322.18591579 Eh
Zero-point correction 0.302421 Eh
Thermal correction to Energy 0.324343 Eh
Thermal correction to Enthalpy 0.325288 Eh
Thermal correction to Gibbs Free Energy 0.248128 Eh
Sum of electronic and zero-point Energies -1321.883494 Eh
Sum of electronic and thermal Energies -1321.861572 Eh
Sum of electronic and thermal Enthalpies -1321.860628 Eh
Sum of electronic and thermal Free Energies -1321.937788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7975 5.0562 -5.3692 8.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0001 -132.9773 -133.4518 -7.3773 -5.5976 8.2666

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