GENERAL INFO

Title: 000032505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1258.81497314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 2.7526 -0.1443 2.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1390 -79.0502 -101.1820 -3.1830 0.3073 -0.8166

JOB |

Energies

Energy Value Units
SCF Done: -1258.81495526 Eh
Zero-point correction 0.195784 Eh
Thermal correction to Energy 0.208570 Eh
Thermal correction to Enthalpy 0.209514 Eh
Thermal correction to Gibbs Free Energy 0.155991 Eh
Sum of electronic and zero-point Energies -1258.619171 Eh
Sum of electronic and thermal Energies -1258.606386 Eh
Sum of electronic and thermal Enthalpies -1258.605441 Eh
Sum of electronic and thermal Free Energies -1258.658964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5840 2.7102 -0.2600 2.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1378 -78.5330 -101.0504 -2.0833 0.4486 -1.8976

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