GENERAL INFO

Title: 000293608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22S3
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: -1663.74436643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 0.4709 0.8971 1.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2592 -117.6695 -116.0002 -2.7410 0.9640 -0.2630

JOB |

Energies

Energy Value Units
SCF Done: -1663.74449554 Eh
Zero-point correction 0.312733 Eh
Thermal correction to Energy 0.330013 Eh
Thermal correction to Enthalpy 0.330958 Eh
Thermal correction to Gibbs Free Energy 0.268540 Eh
Sum of electronic and zero-point Energies -1663.431763 Eh
Sum of electronic and thermal Energies -1663.414482 Eh
Sum of electronic and thermal Enthalpies -1663.413538 Eh
Sum of electronic and thermal Free Energies -1663.475955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0647 -0.2756 0.9772 1.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9070 -116.8155 -116.1902 -3.7237 -0.3004 0.5828

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