GENERAL INFO

Title: 000100037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 F 3 N 1 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: -1977.96693207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8800 6.9032 -1.7099 7.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8124 -210.1076 -183.3386 0.8610 -10.3016 13.3789

JOB |

Energies

Energy Value Units
SCF Done: -1977.96689124 Eh
Zero-point correction 0.401222 Eh
Thermal correction to Energy 0.433919 Eh
Thermal correction to Enthalpy 0.434863 Eh
Thermal correction to Gibbs Free Energy 0.333662 Eh
Sum of electronic and zero-point Energies -1977.565670 Eh
Sum of electronic and thermal Energies -1977.532972 Eh
Sum of electronic and thermal Enthalpies -1977.532028 Eh
Sum of electronic and thermal Free Energies -1977.633229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7620 -6.9246 1.8134 7.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7399 -209.8437 -184.3546 1.0074 10.5010 13.1523

Report data Creative Commons License
This HTML file Creative Commons License