GENERAL INFO

Title: 000222524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3S
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: -1164.40207891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9706 1.4333 3.2362 4.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7063 -107.1120 -124.4852 -0.6597 -1.9446 -7.4112

JOB |

Energies

Energy Value Units
SCF Done: -1164.40197838 Eh
Zero-point correction 0.241675 Eh
Thermal correction to Energy 0.259237 Eh
Thermal correction to Enthalpy 0.260181 Eh
Thermal correction to Gibbs Free Energy 0.193568 Eh
Sum of electronic and zero-point Energies -1164.160303 Eh
Sum of electronic and thermal Energies -1164.142742 Eh
Sum of electronic and thermal Enthalpies -1164.141797 Eh
Sum of electronic and thermal Free Energies -1164.208410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9739 0.5257 -3.4969 4.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9839 -104.6100 -126.4226 -0.0323 -2.0843 2.0699

Report data Creative Commons License
This HTML file Creative Commons License