GENERAL INFO

Title: 000137134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 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: -1058.78604148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0021 0.1399 0.0035 1.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7203 -72.1601 -83.5952 -0.3575 -0.1961 -0.0226

JOB |

Energies

Energy Value Units
SCF Done: -1058.78604133 Eh
Zero-point correction 0.102521 Eh
Thermal correction to Energy 0.113245 Eh
Thermal correction to Enthalpy 0.114190 Eh
Thermal correction to Gibbs Free Energy 0.063464 Eh
Sum of electronic and zero-point Energies -1058.683520 Eh
Sum of electronic and thermal Energies -1058.672796 Eh
Sum of electronic and thermal Enthalpies -1058.671852 Eh
Sum of electronic and thermal Free Energies -1058.722577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0021 0.1405 -0.0022 1.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3581 -72.1586 -83.5940 -0.4137 0.0026 -0.0003

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