GENERAL INFO

Title: 000077621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 1 N 2 O 2 S 1
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: -1415.51630732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9940 5.7215 0.9007 6.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6790 -152.6663 -132.9724 -35.6027 -4.7582 -6.8352

JOB |

Energies

Energy Value Units
SCF Done: -1415.51628482 Eh
Zero-point correction 0.327522 Eh
Thermal correction to Energy 0.349649 Eh
Thermal correction to Enthalpy 0.350594 Eh
Thermal correction to Gibbs Free Energy 0.273225 Eh
Sum of electronic and zero-point Energies -1415.188763 Eh
Sum of electronic and thermal Energies -1415.166635 Eh
Sum of electronic and thermal Enthalpies -1415.165691 Eh
Sum of electronic and thermal Free Energies -1415.243060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1138 5.7394 -0.3475 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6722 -154.1697 -131.8265 35.6905 -1.1632 4.6433

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