GENERAL INFO

Title: 000117043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 3 N 3 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: -1783.55377975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3999 2.1978 -2.3336 8.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5068 -160.6781 -158.9783 -22.5584 3.0658 -8.0972

JOB |

Energies

Energy Value Units
SCF Done: -1783.55378453 Eh
Zero-point correction 0.356619 Eh
Thermal correction to Energy 0.385780 Eh
Thermal correction to Enthalpy 0.386724 Eh
Thermal correction to Gibbs Free Energy 0.294115 Eh
Sum of electronic and zero-point Energies -1783.197166 Eh
Sum of electronic and thermal Energies -1783.168004 Eh
Sum of electronic and thermal Enthalpies -1783.167060 Eh
Sum of electronic and thermal Free Energies -1783.259670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6148 0.9652 2.4745 8.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7577 -154.0020 -160.3975 8.4306 3.4395 7.9304

Report data Creative Commons License
This HTML file Creative Commons License