GENERAL INFO

Title: 000028690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 3 N 3 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: -1752.07231384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1094 1.6496 -0.4398 4.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4828 -180.6529 -179.7556 -6.8266 -14.0587 2.3824

JOB |

Energies

Energy Value Units
SCF Done: -1752.07224458 Eh
Zero-point correction 0.446773 Eh
Thermal correction to Energy 0.474184 Eh
Thermal correction to Enthalpy 0.475128 Eh
Thermal correction to Gibbs Free Energy 0.384737 Eh
Sum of electronic and zero-point Energies -1751.625472 Eh
Sum of electronic and thermal Energies -1751.598061 Eh
Sum of electronic and thermal Enthalpies -1751.597116 Eh
Sum of electronic and thermal Free Energies -1751.687508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0490 1.7272 0.6484 4.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0546 -180.6755 -180.0076 9.0063 -13.4010 -1.9275

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