GENERAL INFO

Title: 000005566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1674.79958087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3707 -1.3875 0.4446 4.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0520 -168.4815 -169.9114 6.2163 13.9222 4.1290

JOB |

Energies

Energy Value Units
SCF Done: -1674.79947288 Eh
Zero-point correction 0.413108 Eh
Thermal correction to Energy 0.438859 Eh
Thermal correction to Enthalpy 0.439803 Eh
Thermal correction to Gibbs Free Energy 0.353954 Eh
Sum of electronic and zero-point Energies -1674.386365 Eh
Sum of electronic and thermal Energies -1674.360614 Eh
Sum of electronic and thermal Enthalpies -1674.359670 Eh
Sum of electronic and thermal Free Energies -1674.445519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2620 1.6247 0.6482 4.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7594 -168.7853 -169.9521 8.2666 -13.5499 -3.1497

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