GENERAL INFO

Title: 000127702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Cl 1 F 1 N 1 O 1 S 2
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: -2376.92656634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4409 1.0854 -1.3923 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3589 -182.7520 -192.9433 -8.9648 1.5877 -5.6743

JOB |

Energies

Energy Value Units
SCF Done: -2376.92653007 Eh
Zero-point correction 0.448844 Eh
Thermal correction to Energy 0.477004 Eh
Thermal correction to Enthalpy 0.477949 Eh
Thermal correction to Gibbs Free Energy 0.385678 Eh
Sum of electronic and zero-point Energies -2376.477686 Eh
Sum of electronic and thermal Energies -2376.449526 Eh
Sum of electronic and thermal Enthalpies -2376.448582 Eh
Sum of electronic and thermal Free Energies -2376.540852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3767 1.0156 1.5479 3.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4837 -183.0358 -191.2359 6.9795 1.5427 7.3661

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