GENERAL INFO

Title: 000207917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123265
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: -1298.08655807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3233 -2.5478 -0.2107 2.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5747 -100.4568 -97.9575 0.6949 -2.5063 -1.4255

JOB |

Energies

Energy Value Units
SCF Done: -1298.08654451 Eh
Zero-point correction 0.219743 Eh
Thermal correction to Energy 0.234779 Eh
Thermal correction to Enthalpy 0.235723 Eh
Thermal correction to Gibbs Free Energy 0.176497 Eh
Sum of electronic and zero-point Energies -1297.866802 Eh
Sum of electronic and thermal Energies -1297.851765 Eh
Sum of electronic and thermal Enthalpies -1297.850821 Eh
Sum of electronic and thermal Free Energies -1297.910047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5864 1.5533 1.9706 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7002 -96.9811 -101.3419 -1.9924 -2.3662 -0.5711

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