GENERAL INFO

Title: 000058509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 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: -1046.31275950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4447 -0.1692 -0.3178 6.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5590 -83.0211 -84.0420 0.4230 -0.2281 -0.2711

JOB |

Energies

Energy Value Units
SCF Done: -1046.31272789 Eh
Zero-point correction 0.183289 Eh
Thermal correction to Energy 0.195585 Eh
Thermal correction to Enthalpy 0.196529 Eh
Thermal correction to Gibbs Free Energy 0.144282 Eh
Sum of electronic and zero-point Energies -1046.129439 Eh
Sum of electronic and thermal Energies -1046.117143 Eh
Sum of electronic and thermal Enthalpies -1046.116199 Eh
Sum of electronic and thermal Free Energies -1046.168445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4205 -0.3532 -0.5613 6.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7589 -83.1539 -84.0741 1.3419 0.2661 -0.4068

Report data Creative Commons License
This HTML file Creative Commons License