GENERAL INFO

Title: 000162706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1520.27600989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5410 4.7806 -0.9762 6.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8686 -130.0321 -157.8896 15.8398 -4.2538 3.2337

JOB |

Energies

Energy Value Units
SCF Done: -1520.27601409 Eh
Zero-point correction 0.264949 Eh
Thermal correction to Energy 0.284303 Eh
Thermal correction to Enthalpy 0.285247 Eh
Thermal correction to Gibbs Free Energy 0.216754 Eh
Sum of electronic and zero-point Energies -1520.011065 Eh
Sum of electronic and thermal Energies -1519.991711 Eh
Sum of electronic and thermal Enthalpies -1519.990767 Eh
Sum of electronic and thermal Free Energies -1520.059260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6716 4.7030 -0.8634 6.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9243 -128.1144 -157.6563 13.6482 -3.7394 3.3154

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