GENERAL INFO

Title: 000097601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 O 2 S 2
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: -1553.99357384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8349 0.0361 -2.3166 9.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0928 -99.3830 -108.8991 -0.1783 1.9554 0.5283

JOB |

Energies

Energy Value Units
SCF Done: -1553.99359870 Eh
Zero-point correction 0.136053 Eh
Thermal correction to Energy 0.151624 Eh
Thermal correction to Enthalpy 0.152569 Eh
Thermal correction to Gibbs Free Energy 0.090023 Eh
Sum of electronic and zero-point Energies -1553.857545 Eh
Sum of electronic and thermal Energies -1553.841974 Eh
Sum of electronic and thermal Enthalpies -1553.841030 Eh
Sum of electronic and thermal Free Energies -1553.903576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7564 -2.3797 -1.0413 9.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9274 -106.6898 -101.4816 -3.1286 -0.8080 -3.9860

Report data Creative Commons License
This HTML file Creative Commons License