GENERAL INFO

Title: 000257500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3S
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: -1241.70193093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0687 -6.2480 -1.4239 7.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2227 -149.6738 -119.1577 9.0771 0.3621 -4.1703

JOB |

Energies

Energy Value Units
SCF Done: -1241.70182731 Eh
Zero-point correction 0.280235 Eh
Thermal correction to Energy 0.298334 Eh
Thermal correction to Enthalpy 0.299278 Eh
Thermal correction to Gibbs Free Energy 0.231993 Eh
Sum of electronic and zero-point Energies -1241.421592 Eh
Sum of electronic and thermal Energies -1241.403493 Eh
Sum of electronic and thermal Enthalpies -1241.402549 Eh
Sum of electronic and thermal Free Energies -1241.469834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0175 -6.4329 0.0517 7.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0673 -146.9299 -118.9054 7.8256 -1.8605 3.3040

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