GENERAL INFO

Title: 000299622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8F4S
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: -1334.58753263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8550 0.7346 1.9395 5.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2660 -104.8365 -117.7176 -0.9434 -5.2289 -0.2500

JOB |

Energies

Energy Value Units
SCF Done: -1334.58753487 Eh
Zero-point correction 0.182404 Eh
Thermal correction to Energy 0.197077 Eh
Thermal correction to Enthalpy 0.198021 Eh
Thermal correction to Gibbs Free Energy 0.140180 Eh
Sum of electronic and zero-point Energies -1334.405131 Eh
Sum of electronic and thermal Energies -1334.390458 Eh
Sum of electronic and thermal Enthalpies -1334.389513 Eh
Sum of electronic and thermal Free Energies -1334.447355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8331 -0.8574 -1.9437 5.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3286 -105.0226 -117.6160 1.3913 4.5131 -0.4695

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