GENERAL INFO

Title: 000178205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1078.39418498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4341 2.5298 -0.2458 5.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7624 -81.2040 -85.6929 -4.6673 1.0980 -0.6935

JOB |

Energies

Energy Value Units
SCF Done: -1078.39418166 Eh
Zero-point correction 0.156247 Eh
Thermal correction to Energy 0.170040 Eh
Thermal correction to Enthalpy 0.170985 Eh
Thermal correction to Gibbs Free Energy 0.114509 Eh
Sum of electronic and zero-point Energies -1078.237935 Eh
Sum of electronic and thermal Energies -1078.224141 Eh
Sum of electronic and thermal Enthalpies -1078.223197 Eh
Sum of electronic and thermal Free Energies -1078.279672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4360 2.5282 -0.2154 5.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2557 -81.8898 -85.7254 -5.5719 1.1369 -0.5340

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