GENERAL INFO

Title: 000234034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14OS2
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: -1298.07181583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 -0.9272 -3.6005 3.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0370 -91.7375 -108.2418 -5.7405 -15.6970 -0.3066

JOB |

Energies

Energy Value Units
SCF Done: -1298.07182093 Eh
Zero-point correction 0.221884 Eh
Thermal correction to Energy 0.236417 Eh
Thermal correction to Enthalpy 0.237361 Eh
Thermal correction to Gibbs Free Energy 0.177520 Eh
Sum of electronic and zero-point Energies -1297.849937 Eh
Sum of electronic and thermal Energies -1297.835404 Eh
Sum of electronic and thermal Enthalpies -1297.834460 Eh
Sum of electronic and thermal Free Energies -1297.894301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2927 -3.7209 -0.0040 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2900 -106.2841 -92.9212 -15.5735 -0.0138 -0.0298

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