GENERAL INFO

Title: 000051208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 F 1 N 2 O 2 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: -1609.51208970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4105 -0.2696 -5.0165 5.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3134 -191.4146 -162.0611 16.6556 9.9895 0.8374

JOB |

Energies

Energy Value Units
SCF Done: -1609.51209177 Eh
Zero-point correction 0.425239 Eh
Thermal correction to Energy 0.451942 Eh
Thermal correction to Enthalpy 0.452887 Eh
Thermal correction to Gibbs Free Energy 0.365857 Eh
Sum of electronic and zero-point Energies -1609.086852 Eh
Sum of electronic and thermal Energies -1609.060149 Eh
Sum of electronic and thermal Enthalpies -1609.059205 Eh
Sum of electronic and thermal Free Energies -1609.146235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9568 -1.8006 4.8968 5.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7912 -175.8600 -162.4169 -11.0201 6.6674 -6.3418

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