GENERAL INFO

Title: 000280723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20S4
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: -2022.48613716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.0665 0.0004 3.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7850 -120.9651 -125.8650 0.0012 11.6290 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2022.48618985 Eh
Zero-point correction 0.289505 Eh
Thermal correction to Energy 0.307157 Eh
Thermal correction to Enthalpy 0.308101 Eh
Thermal correction to Gibbs Free Energy 0.244743 Eh
Sum of electronic and zero-point Energies -2022.196684 Eh
Sum of electronic and thermal Energies -2022.179033 Eh
Sum of electronic and thermal Enthalpies -2022.178089 Eh
Sum of electronic and thermal Free Energies -2022.241446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.0664 -0.0044 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0752 -120.5935 -124.5706 -0.0171 -12.1047 -0.0054

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