GENERAL INFO

Title: 000242844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F3NS
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: -1251.46682415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4486 -3.3815 0.0007 6.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6663 -95.4502 -117.5516 1.8032 0.0276 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1251.46682150 Eh
Zero-point correction 0.177718 Eh
Thermal correction to Energy 0.190626 Eh
Thermal correction to Enthalpy 0.191570 Eh
Thermal correction to Gibbs Free Energy 0.138482 Eh
Sum of electronic and zero-point Energies -1251.289104 Eh
Sum of electronic and thermal Energies -1251.276195 Eh
Sum of electronic and thermal Enthalpies -1251.275251 Eh
Sum of electronic and thermal Free Energies -1251.328339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4352 3.4030 -0.0024 6.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4902 -94.6269 -117.5516 0.8543 -0.0297 -0.0041

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