GENERAL INFO

Title: 000148450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 1 F 3 N 3 O 1 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: -1588.46499946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4089 -3.8153 1.0974 5.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2879 -101.4556 -94.2776 2.5264 -0.1148 4.4716

JOB |

Energies

Energy Value Units
SCF Done: -1588.46499311 Eh
Zero-point correction 0.088241 Eh
Thermal correction to Energy 0.101115 Eh
Thermal correction to Enthalpy 0.102059 Eh
Thermal correction to Gibbs Free Energy 0.045314 Eh
Sum of electronic and zero-point Energies -1588.376752 Eh
Sum of electronic and thermal Energies -1588.363879 Eh
Sum of electronic and thermal Enthalpies -1588.362934 Eh
Sum of electronic and thermal Free Energies -1588.419679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8080 -3.4753 0.0622 5.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5595 -106.3277 -92.3276 -1.1806 0.1136 0.0298

Report data Creative Commons License
This HTML file Creative Commons License