GENERAL INFO

Title: 000040330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 3 N 1 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: -1719.09862804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6146 0.6162 0.3517 6.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1957 -170.1360 -180.5039 -3.4683 -1.4486 11.3402

JOB |

Energies

Energy Value Units
SCF Done: -1719.09865529 Eh
Zero-point correction 0.458972 Eh
Thermal correction to Energy 0.488045 Eh
Thermal correction to Enthalpy 0.488989 Eh
Thermal correction to Gibbs Free Energy 0.396447 Eh
Sum of electronic and zero-point Energies -1718.639684 Eh
Sum of electronic and thermal Energies -1718.610610 Eh
Sum of electronic and thermal Enthalpies -1718.609666 Eh
Sum of electronic and thermal Free Energies -1718.702208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5094 -1.3794 0.0274 6.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2585 -162.8279 -187.5660 -0.1046 -0.5091 -2.4800

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