GENERAL INFO

Title: 000287552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4S3
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: -1845.41659803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2111 2.0209 -1.0136 3.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1357 -111.4876 -120.0125 10.2142 -1.2912 -0.3857

JOB |

Energies

Energy Value Units
SCF Done: -1845.41640268 Eh
Zero-point correction 0.225012 Eh
Thermal correction to Energy 0.242755 Eh
Thermal correction to Enthalpy 0.243700 Eh
Thermal correction to Gibbs Free Energy 0.178334 Eh
Sum of electronic and zero-point Energies -1845.191391 Eh
Sum of electronic and thermal Energies -1845.173647 Eh
Sum of electronic and thermal Enthalpies -1845.172703 Eh
Sum of electronic and thermal Free Energies -1845.238069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5044 2.7687 -1.4427 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3109 -107.6089 -119.5138 -5.2087 0.4541 -2.7906

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