GENERAL INFO

Title: 000297481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F4S
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: -1220.41360640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5624 0.5493 2.6259 5.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0160 -93.2054 -98.7500 -0.1158 -4.4365 1.4364

JOB |

Energies

Energy Value Units
SCF Done: -1220.41359481 Eh
Zero-point correction 0.164505 Eh
Thermal correction to Energy 0.177676 Eh
Thermal correction to Enthalpy 0.178620 Eh
Thermal correction to Gibbs Free Energy 0.124321 Eh
Sum of electronic and zero-point Energies -1220.249089 Eh
Sum of electronic and thermal Energies -1220.235919 Eh
Sum of electronic and thermal Enthalpies -1220.234974 Eh
Sum of electronic and thermal Free Energies -1220.289274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5666 0.4226 -2.6423 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7741 -93.1465 -98.7458 -0.6778 -3.7641 -1.8304

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