GENERAL INFO

Title: 000171216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108064
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: -1520.28170957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2311 -2.7064 0.6030 5.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0516 -129.8170 -158.5512 5.3018 0.0369 1.5571

JOB |

Energies

Energy Value Units
SCF Done: -1520.28169524 Eh
Zero-point correction 0.264915 Eh
Thermal correction to Energy 0.284424 Eh
Thermal correction to Enthalpy 0.285368 Eh
Thermal correction to Gibbs Free Energy 0.215300 Eh
Sum of electronic and zero-point Energies -1520.016780 Eh
Sum of electronic and thermal Energies -1519.997271 Eh
Sum of electronic and thermal Enthalpies -1519.996327 Eh
Sum of electronic and thermal Free Energies -1520.066396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2469 2.7077 0.4384 5.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4838 -129.3512 -158.2719 3.7593 -0.5965 -2.9813

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