GENERAL INFO

Title: 000069859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 4 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: -1026.50500457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1175 0.0814 0.0002 1.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7958 -62.3536 -67.9316 -4.4821 -0.0004 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1026.50502516 Eh
Zero-point correction 0.064041 Eh
Thermal correction to Energy 0.073935 Eh
Thermal correction to Enthalpy 0.074880 Eh
Thermal correction to Gibbs Free Energy 0.028561 Eh
Sum of electronic and zero-point Energies -1026.440984 Eh
Sum of electronic and thermal Energies -1026.431090 Eh
Sum of electronic and thermal Enthalpies -1026.430146 Eh
Sum of electronic and thermal Free Energies -1026.476464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1200 1.1141 0.0003 1.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1330 -79.0875 -67.9318 3.5777 0.0012 0.0009

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