GENERAL INFO

Title: 000241848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2S2
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: -1447.99928768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3733 -1.2481 -2.5728 3.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2038 -107.9842 -127.2507 -0.2977 3.0494 -0.3215

JOB |

Energies

Energy Value Units
SCF Done: -1447.99929664 Eh
Zero-point correction 0.212639 Eh
Thermal correction to Energy 0.230049 Eh
Thermal correction to Enthalpy 0.230993 Eh
Thermal correction to Gibbs Free Energy 0.160844 Eh
Sum of electronic and zero-point Energies -1447.786658 Eh
Sum of electronic and thermal Energies -1447.769248 Eh
Sum of electronic and thermal Enthalpies -1447.768304 Eh
Sum of electronic and thermal Free Energies -1447.838453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3553 -1.8702 -2.1820 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1955 -108.9201 -125.9186 0.8153 3.5252 -4.9305

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