GENERAL INFO

Title: 000001636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 F 3 N 4 O 5 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: -2066.43140857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7491 6.5260 -0.3156 9.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8072 -187.4563 -202.5479 10.9161 -14.6088 -3.8829

JOB |

Energies

Energy Value Units
SCF Done: -2066.43118598 Eh
Zero-point correction 0.412675 Eh
Thermal correction to Energy 0.446808 Eh
Thermal correction to Enthalpy 0.447752 Eh
Thermal correction to Gibbs Free Energy 0.342396 Eh
Sum of electronic and zero-point Energies -2066.018511 Eh
Sum of electronic and thermal Energies -2065.984378 Eh
Sum of electronic and thermal Enthalpies -2065.983434 Eh
Sum of electronic and thermal Free Energies -2066.088790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0646 2.0004 -1.4324 9.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6738 -177.9966 -203.5850 3.4653 -6.6911 7.5256

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