GENERAL INFO

Title: 000067635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 16 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: -2410.52219001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4832 -1.4541 -0.2879 2.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5239 -156.1859 -157.3972 -4.7885 -1.4698 0.1918

JOB |

Energies

Energy Value Units
SCF Done: -2410.52221852 Eh
Zero-point correction 0.086053 Eh
Thermal correction to Energy 0.113128 Eh
Thermal correction to Enthalpy 0.114072 Eh
Thermal correction to Gibbs Free Energy 0.027721 Eh
Sum of electronic and zero-point Energies -2410.436165 Eh
Sum of electronic and thermal Energies -2410.409090 Eh
Sum of electronic and thermal Enthalpies -2410.408146 Eh
Sum of electronic and thermal Free Energies -2410.494498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5142 1.4369 0.1975 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2944 -155.9153 -157.3918 4.4636 1.1210 0.2036

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