GENERAL INFO

Title: 000156328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 1 N 2 O 3 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: -1645.38884484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3491 5.7305 -7.3392 9.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2182 -186.0048 -174.4294 -2.8232 35.4656 4.0544

JOB |

Energies

Energy Value Units
SCF Done: -1645.38885095 Eh
Zero-point correction 0.401514 Eh
Thermal correction to Energy 0.427466 Eh
Thermal correction to Enthalpy 0.428410 Eh
Thermal correction to Gibbs Free Energy 0.339774 Eh
Sum of electronic and zero-point Energies -1644.987337 Eh
Sum of electronic and thermal Energies -1644.961385 Eh
Sum of electronic and thermal Enthalpies -1644.960441 Eh
Sum of electronic and thermal Free Energies -1645.049077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3580 -5.4469 -7.5517 9.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7870 -187.0411 -173.4162 -1.0303 -34.6195 -5.5643

Report data Creative Commons License
This HTML file Creative Commons License