GENERAL INFO

Title: 000219071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24F3N3OS2
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: -2109.82895493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8006 4.9314 0.3515 5.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8760 -196.4512 -183.2395 -15.4316 0.6514 -3.5365

JOB |

Energies

Energy Value Units
SCF Done: -2109.82879380 Eh
Zero-point correction 0.412074 Eh
Thermal correction to Energy 0.438715 Eh
Thermal correction to Enthalpy 0.439659 Eh
Thermal correction to Gibbs Free Energy 0.351541 Eh
Sum of electronic and zero-point Energies -2109.416720 Eh
Sum of electronic and thermal Energies -2109.390079 Eh
Sum of electronic and thermal Enthalpies -2109.389135 Eh
Sum of electronic and thermal Free Energies -2109.477253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2157 -5.0025 0.1130 5.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3175 -194.6496 -182.9300 -14.8114 -1.0409 2.9768

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