GENERAL INFO

Title: 000156172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1347.17199954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2538 5.3307 -0.4962 5.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0226 -125.6653 -118.1757 17.0595 -1.3033 0.4957

JOB |

Energies

Energy Value Units
SCF Done: -1347.17203784 Eh
Zero-point correction 0.240966 Eh
Thermal correction to Energy 0.260259 Eh
Thermal correction to Enthalpy 0.261203 Eh
Thermal correction to Gibbs Free Energy 0.185979 Eh
Sum of electronic and zero-point Energies -1346.931072 Eh
Sum of electronic and thermal Energies -1346.911779 Eh
Sum of electronic and thermal Enthalpies -1346.910835 Eh
Sum of electronic and thermal Free Energies -1346.986059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3139 5.2859 -0.6670 5.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8445 -124.5612 -118.4089 -16.3024 2.1799 1.4249

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