GENERAL INFO

Title: 000051997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 3 S 1
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: -1049.09371834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8416 2.8846 0.3824 3.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1715 -108.2119 -88.3144 -7.3868 4.1678 2.3454

JOB |

Energies

Energy Value Units
SCF Done: -1049.09369607 Eh
Zero-point correction 0.203149 Eh
Thermal correction to Energy 0.218871 Eh
Thermal correction to Enthalpy 0.219816 Eh
Thermal correction to Gibbs Free Energy 0.157635 Eh
Sum of electronic and zero-point Energies -1048.890547 Eh
Sum of electronic and thermal Energies -1048.874825 Eh
Sum of electronic and thermal Enthalpies -1048.873880 Eh
Sum of electronic and thermal Free Energies -1048.936061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7724 -2.8075 -0.8347 3.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3412 -101.7036 -93.4264 -6.3336 -7.2217 -8.8776

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