GENERAL INFO

Title: 000146044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2 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: -976.290545240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5000 -5.9452 0.0377 6.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0516 -104.3796 -92.8471 4.0277 -0.0436 0.0542

JOB |

Energies

Energy Value Units
SCF Done: -976.290545056 Eh
Zero-point correction 0.243610 Eh
Thermal correction to Energy 0.258257 Eh
Thermal correction to Enthalpy 0.259201 Eh
Thermal correction to Gibbs Free Energy 0.200888 Eh
Sum of electronic and zero-point Energies -976.046935 Eh
Sum of electronic and thermal Energies -976.032288 Eh
Sum of electronic and thermal Enthalpies -976.031344 Eh
Sum of electronic and thermal Free Energies -976.089657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5010 -5.9449 -0.0131 6.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0390 -103.8301 -92.8467 -2.7128 -0.0208 0.0060

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