GENERAL INFO

Title: 000189424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 F 3 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: -1483.37781581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6525 -0.6421 2.4281 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3810 -128.1991 -153.1968 -2.7725 4.7426 -0.8447

JOB |

Energies

Energy Value Units
SCF Done: -1483.37782157 Eh
Zero-point correction 0.276977 Eh
Thermal correction to Energy 0.298078 Eh
Thermal correction to Enthalpy 0.299022 Eh
Thermal correction to Gibbs Free Energy 0.225014 Eh
Sum of electronic and zero-point Energies -1483.100845 Eh
Sum of electronic and thermal Energies -1483.079744 Eh
Sum of electronic and thermal Enthalpies -1483.078799 Eh
Sum of electronic and thermal Free Energies -1483.152808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1880 -0.9235 -2.4180 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1094 -126.5430 -151.2310 2.8563 7.1647 0.9815

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