GENERAL INFO

Title: 000135649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1051.42293088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2315 0.5988 1.6295 3.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2329 -83.0947 -99.7223 4.2268 -5.8916 7.5001

JOB |

Energies

Energy Value Units
SCF Done: -1051.42294389 Eh
Zero-point correction 0.248166 Eh
Thermal correction to Energy 0.264126 Eh
Thermal correction to Enthalpy 0.265071 Eh
Thermal correction to Gibbs Free Energy 0.203430 Eh
Sum of electronic and zero-point Energies -1051.174778 Eh
Sum of electronic and thermal Energies -1051.158817 Eh
Sum of electronic and thermal Enthalpies -1051.157873 Eh
Sum of electronic and thermal Free Energies -1051.219514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3125 -0.1281 -1.5686 3.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6808 -85.6854 -98.3482 -7.5715 3.7023 8.7549

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