GENERAL INFO

Title: 000280724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14S6
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: -2738.74396976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0295 -0.6568 -0.0095 0.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0820 -130.0606 -140.6566 0.0584 -1.0931 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -2738.74396798 Eh
Zero-point correction 0.214151 Eh
Thermal correction to Energy 0.230346 Eh
Thermal correction to Enthalpy 0.231290 Eh
Thermal correction to Gibbs Free Energy 0.171278 Eh
Sum of electronic and zero-point Energies -2738.529817 Eh
Sum of electronic and thermal Energies -2738.513622 Eh
Sum of electronic and thermal Enthalpies -2738.512678 Eh
Sum of electronic and thermal Free Energies -2738.572690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 0.6567 0.0071 0.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0613 -130.1319 -140.6769 -0.0286 0.6853 -0.0178

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