GENERAL INFO

Title: 000171217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 F 3 N 1 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: -1444.14627741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7199 -0.0446 1.8584 6.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8470 -122.8924 -143.6440 14.7395 4.4592 -1.8192

JOB |

Energies

Energy Value Units
SCF Done: -1444.14628859 Eh
Zero-point correction 0.251102 Eh
Thermal correction to Energy 0.269873 Eh
Thermal correction to Enthalpy 0.270817 Eh
Thermal correction to Gibbs Free Energy 0.203737 Eh
Sum of electronic and zero-point Energies -1443.895186 Eh
Sum of electronic and thermal Energies -1443.876416 Eh
Sum of electronic and thermal Enthalpies -1443.875472 Eh
Sum of electronic and thermal Free Energies -1443.942552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7385 -0.0733 -1.7995 6.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5376 -122.7261 -143.4183 -13.7711 3.8311 1.4995

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