GENERAL INFO

Title: 000009834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 1 N 1 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: -821.199070724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9560 -2.1809 0.3160 2.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5189 -59.4354 -66.1021 3.9786 -0.2353 -0.9218

JOB |

Energies

Energy Value Units
SCF Done: -821.199073250 Eh
Zero-point correction 0.091164 Eh
Thermal correction to Energy 0.099721 Eh
Thermal correction to Enthalpy 0.100665 Eh
Thermal correction to Gibbs Free Energy 0.055725 Eh
Sum of electronic and zero-point Energies -821.107910 Eh
Sum of electronic and thermal Energies -821.099352 Eh
Sum of electronic and thermal Enthalpies -821.098408 Eh
Sum of electronic and thermal Free Energies -821.143349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0887 2.0782 0.0008 2.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9619 -59.5648 -66.2186 -6.0366 0.0054 -0.0042

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