GENERAL INFO

Title: 000011258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 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: -1282.84922755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4174 -0.3344 -0.2465 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1656 -82.1945 -98.5432 -5.9955 -0.3629 3.1633

JOB |

Energies

Energy Value Units
SCF Done: -1282.84931768 Eh
Zero-point correction 0.183068 Eh
Thermal correction to Energy 0.195597 Eh
Thermal correction to Enthalpy 0.196541 Eh
Thermal correction to Gibbs Free Energy 0.143644 Eh
Sum of electronic and zero-point Energies -1282.666250 Eh
Sum of electronic and thermal Energies -1282.653721 Eh
Sum of electronic and thermal Enthalpies -1282.652777 Eh
Sum of electronic and thermal Free Energies -1282.705673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4003 0.5128 0.1709 3.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1105 -82.1061 -99.0268 6.1515 -1.1859 -1.2936

Report data Creative Commons License
This HTML file Creative Commons License