GENERAL INFO

Title: 000067631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 4 O 2 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: -985.156287005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3507 -0.0037 0.3927 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4088 -55.1144 -53.7210 0.0121 -0.0005 0.0303

JOB |

Energies

Energy Value Units
SCF Done: -985.156279094 Eh
Zero-point correction 0.020572 Eh
Thermal correction to Energy 0.028618 Eh
Thermal correction to Enthalpy 0.029563 Eh
Thermal correction to Gibbs Free Energy -0.012707 Eh
Sum of electronic and zero-point Energies -985.135707 Eh
Sum of electronic and thermal Energies -985.127661 Eh
Sum of electronic and thermal Enthalpies -985.126717 Eh
Sum of electronic and thermal Free Energies -985.168986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3108 -0.5829 0.0246 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9613 -53.7113 -55.1094 -0.1748 0.0225 -0.0883

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