GENERAL INFO

Title: 000157291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -940.140381701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0331 -1.1391 2.4571 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4723 -81.7303 -82.8579 2.5430 -1.5663 4.1692

JOB |

Energies

Energy Value Units
SCF Done: -940.140406787 Eh
Zero-point correction 0.198946 Eh
Thermal correction to Energy 0.211022 Eh
Thermal correction to Enthalpy 0.211967 Eh
Thermal correction to Gibbs Free Energy 0.159973 Eh
Sum of electronic and zero-point Energies -939.941461 Eh
Sum of electronic and thermal Energies -939.929384 Eh
Sum of electronic and thermal Enthalpies -939.928440 Eh
Sum of electronic and thermal Free Energies -939.980434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9568 1.9933 1.9541 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0751 -84.0216 -79.8444 2.7508 0.3132 -3.2316

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