GENERAL INFO

Title: 000178199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 F 3 N 2 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: -1612.87989541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6027 1.3409 0.3090 7.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5121 -100.8327 -102.8136 -6.1777 5.6550 -0.1683

JOB |

Energies

Energy Value Units
SCF Done: -1612.87985757 Eh
Zero-point correction 0.151370 Eh
Thermal correction to Energy 0.167542 Eh
Thermal correction to Enthalpy 0.168486 Eh
Thermal correction to Gibbs Free Energy 0.103956 Eh
Sum of electronic and zero-point Energies -1612.728488 Eh
Sum of electronic and thermal Energies -1612.712316 Eh
Sum of electronic and thermal Enthalpies -1612.711371 Eh
Sum of electronic and thermal Free Energies -1612.775902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4870 1.7125 0.8421 7.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8527 -102.4735 -102.4863 -7.7003 5.0797 -0.2044

Report data Creative Commons License
This HTML file Creative Commons License