GENERAL INFO

Title: 000219607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12OS3
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: -1504.57581012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0798 -4.2234 -3.2444 5.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3561 -84.0281 -87.1026 4.0644 1.1264 -2.0112

JOB |

Energies

Energy Value Units
SCF Done: -1504.57580321 Eh
Zero-point correction 0.170712 Eh
Thermal correction to Energy 0.184966 Eh
Thermal correction to Enthalpy 0.185910 Eh
Thermal correction to Gibbs Free Energy 0.126503 Eh
Sum of electronic and zero-point Energies -1504.405091 Eh
Sum of electronic and thermal Energies -1504.390837 Eh
Sum of electronic and thermal Enthalpies -1504.389893 Eh
Sum of electronic and thermal Free Energies -1504.449300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4987 -5.4110 0.0172 5.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8067 -86.5736 -84.2909 -4.1382 -0.1681 -0.0172

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