GENERAL INFO

Title: 000201312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119696
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: -1752.10691907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3127 -1.2864 0.1121 4.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6506 -180.1661 -178.2635 4.0276 13.7498 2.6927

JOB |

Energies

Energy Value Units
SCF Done: -1752.10687079 Eh
Zero-point correction 0.448009 Eh
Thermal correction to Energy 0.473959 Eh
Thermal correction to Enthalpy 0.474904 Eh
Thermal correction to Gibbs Free Energy 0.390374 Eh
Sum of electronic and zero-point Energies -1751.658861 Eh
Sum of electronic and thermal Energies -1751.632911 Eh
Sum of electronic and thermal Enthalpies -1751.631967 Eh
Sum of electronic and thermal Free Energies -1751.716497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2291 1.5065 -0.3502 4.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2305 -180.1065 -178.6914 -7.1028 -13.1890 2.0784

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