GENERAL INFO

Title: 000126977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 3 N 3 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: -1902.41594947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4381 -1.5759 -0.3913 5.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4386 -183.2256 -179.4616 -4.1969 -8.0156 -14.0142

JOB |

Energies

Energy Value Units
SCF Done: -1902.41582622 Eh
Zero-point correction 0.451292 Eh
Thermal correction to Energy 0.483779 Eh
Thermal correction to Enthalpy 0.484723 Eh
Thermal correction to Gibbs Free Energy 0.383697 Eh
Sum of electronic and zero-point Energies -1901.964534 Eh
Sum of electronic and thermal Energies -1901.932047 Eh
Sum of electronic and thermal Enthalpies -1901.931103 Eh
Sum of electronic and thermal Free Energies -1902.032130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6023 -0.6099 0.6693 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7963 -178.9279 -184.7160 -5.0541 -11.7128 12.4667

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