GENERAL INFO

Title: 000285914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O3S
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: -1051.43046797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6944 0.7050 0.9186 5.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6284 -92.3508 -102.5080 6.2307 8.3796 1.1170

JOB |

Energies

Energy Value Units
SCF Done: -1051.43045583 Eh
Zero-point correction 0.246102 Eh
Thermal correction to Energy 0.263885 Eh
Thermal correction to Enthalpy 0.264829 Eh
Thermal correction to Gibbs Free Energy 0.201219 Eh
Sum of electronic and zero-point Energies -1051.184354 Eh
Sum of electronic and thermal Energies -1051.166571 Eh
Sum of electronic and thermal Enthalpies -1051.165627 Eh
Sum of electronic and thermal Free Energies -1051.229237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7023 -0.5638 0.9660 5.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7788 -91.9431 -102.8369 6.1604 -8.2625 -0.9946

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