GENERAL INFO

Title: 000299685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10F4S
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: -1145.49029821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6562 -0.8071 0.8232 5.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0215 -89.3709 -89.0958 -0.7294 -0.9308 -0.9080

JOB |

Energies

Energy Value Units
SCF Done: -1145.49024071 Eh
Zero-point correction 0.176964 Eh
Thermal correction to Energy 0.188730 Eh
Thermal correction to Enthalpy 0.189675 Eh
Thermal correction to Gibbs Free Energy 0.139206 Eh
Sum of electronic and zero-point Energies -1145.313276 Eh
Sum of electronic and thermal Energies -1145.301510 Eh
Sum of electronic and thermal Enthalpies -1145.300566 Eh
Sum of electronic and thermal Free Energies -1145.351035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6832 -0.6035 -0.8094 5.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9029 -89.8717 -88.8300 1.3321 -0.6022 0.6806

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