GENERAL INFO

Title: 000002941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1 S 2
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: -1299.25659586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2373 1.1013 -0.9969 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7851 -96.9290 -99.2595 -7.3728 5.3632 0.3477

JOB |

Energies

Energy Value Units
SCF Done: -1299.25666793 Eh
Zero-point correction 0.247295 Eh
Thermal correction to Energy 0.260128 Eh
Thermal correction to Enthalpy 0.261072 Eh
Thermal correction to Gibbs Free Energy 0.207122 Eh
Sum of electronic and zero-point Energies -1299.009373 Eh
Sum of electronic and thermal Energies -1298.996540 Eh
Sum of electronic and thermal Enthalpies -1298.995596 Eh
Sum of electronic and thermal Free Energies -1299.049546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1971 1.4913 -0.5680 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0294 -98.4531 -98.6752 -8.7086 3.1300 0.5276

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