GENERAL INFO

Title: 000161562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 3 N 2 O 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: -1655.43334480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5626 1.1106 1.5388 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0684 -180.0641 -157.1921 8.8773 0.7157 1.1994

JOB |

Energies

Energy Value Units
SCF Done: -1655.43332999 Eh
Zero-point correction 0.369090 Eh
Thermal correction to Energy 0.395461 Eh
Thermal correction to Enthalpy 0.396406 Eh
Thermal correction to Gibbs Free Energy 0.307933 Eh
Sum of electronic and zero-point Energies -1655.064240 Eh
Sum of electronic and thermal Energies -1655.037868 Eh
Sum of electronic and thermal Enthalpies -1655.036924 Eh
Sum of electronic and thermal Free Energies -1655.125397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2439 -0.6305 2.1771 3.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9895 -178.7704 -161.7060 5.0536 -2.6963 8.7085

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