GENERAL INFO

Title: 000032504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1298.06999592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1014 0.4878 -0.0046 1.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8040 -91.6286 -106.0439 -10.7938 0.0862 -0.1170

JOB |

Energies

Energy Value Units
SCF Done: -1298.06998533 Eh
Zero-point correction 0.223415 Eh
Thermal correction to Energy 0.237545 Eh
Thermal correction to Enthalpy 0.238489 Eh
Thermal correction to Gibbs Free Energy 0.181471 Eh
Sum of electronic and zero-point Energies -1297.846571 Eh
Sum of electronic and thermal Energies -1297.832440 Eh
Sum of electronic and thermal Enthalpies -1297.831496 Eh
Sum of electronic and thermal Free Energies -1297.888515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0955 0.0024 -0.5009 1.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3168 -106.0449 -91.9455 0.0373 -10.8116 -0.0510

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