GENERAL INFO

Title: 000189417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1245.79700173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7682 -2.8439 0.2758 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4019 -109.3275 -135.0184 -16.5415 -1.2710 -2.4918

JOB |

Energies

Energy Value Units
SCF Done: -1245.79697601 Eh
Zero-point correction 0.265404 Eh
Thermal correction to Energy 0.283609 Eh
Thermal correction to Enthalpy 0.284553 Eh
Thermal correction to Gibbs Free Energy 0.216999 Eh
Sum of electronic and zero-point Energies -1245.531572 Eh
Sum of electronic and thermal Energies -1245.513367 Eh
Sum of electronic and thermal Enthalpies -1245.512423 Eh
Sum of electronic and thermal Free Energies -1245.579977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7563 2.8601 0.0147 2.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3236 -110.9110 -135.2716 16.7633 2.8505 0.3033

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