GENERAL INFO

Title: 000293479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4F6OS
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: -1416.52491176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3359 2.9444 1.1824 6.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1693 -106.0989 -107.3182 4.1418 7.2464 -2.0511

JOB |

Energies

Energy Value Units
SCF Done: -1416.52494518 Eh
Zero-point correction 0.113309 Eh
Thermal correction to Energy 0.129370 Eh
Thermal correction to Enthalpy 0.130314 Eh
Thermal correction to Gibbs Free Energy 0.066670 Eh
Sum of electronic and zero-point Energies -1416.411636 Eh
Sum of electronic and thermal Energies -1416.395576 Eh
Sum of electronic and thermal Enthalpies -1416.394631 Eh
Sum of electronic and thermal Free Energies -1416.458275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7768 -3.5523 -1.7605 6.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7527 -104.9887 -105.8238 -4.8865 -8.8289 -0.4138

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