GENERAL INFO

Title: 000005074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 F 2 N 3 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: -1879.11725113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1343 0.8853 0.0465 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1686 -223.0089 -195.0999 7.2873 18.2698 7.3811

JOB |

Energies

Energy Value Units
SCF Done: -1879.11715941 Eh
Zero-point correction 0.457659 Eh
Thermal correction to Energy 0.487268 Eh
Thermal correction to Enthalpy 0.488212 Eh
Thermal correction to Gibbs Free Energy 0.392288 Eh
Sum of electronic and zero-point Energies -1878.659500 Eh
Sum of electronic and thermal Energies -1878.629892 Eh
Sum of electronic and thermal Enthalpies -1878.628948 Eh
Sum of electronic and thermal Free Energies -1878.724871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1372 -0.8664 0.0967 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4984 -219.4218 -198.8096 -10.9308 -16.5315 11.9018

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