GENERAL INFO

Title: 000078584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 N 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: -1115.19063167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8728 2.8642 0.9905 4.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7351 -84.4564 -92.3229 -7.9456 4.0689 0.9904

JOB |

Energies

Energy Value Units
SCF Done: -1115.19065032 Eh
Zero-point correction 0.140062 Eh
Thermal correction to Energy 0.153678 Eh
Thermal correction to Enthalpy 0.154622 Eh
Thermal correction to Gibbs Free Energy 0.096226 Eh
Sum of electronic and zero-point Energies -1115.050588 Eh
Sum of electronic and thermal Energies -1115.036973 Eh
Sum of electronic and thermal Enthalpies -1115.036028 Eh
Sum of electronic and thermal Free Energies -1115.094425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8064 2.6980 -1.5519 4.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6899 -88.4974 -88.1240 -1.0284 8.5059 -3.9494

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