GENERAL INFO

Title: 000223172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14S4
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: -1828.60959576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0004 -2.1290 2.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0671 -97.8279 -90.9081 4.7567 0.0005 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1828.60959016 Eh
Zero-point correction 0.187545 Eh
Thermal correction to Energy 0.203630 Eh
Thermal correction to Enthalpy 0.204574 Eh
Thermal correction to Gibbs Free Energy 0.143144 Eh
Sum of electronic and zero-point Energies -1828.422045 Eh
Sum of electronic and thermal Energies -1828.405960 Eh
Sum of electronic and thermal Enthalpies -1828.405016 Eh
Sum of electronic and thermal Free Energies -1828.466446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.1290 0.0002 2.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8397 -91.3669 -94.0580 0.0002 9.1053 -0.0001

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