GENERAL INFO

Title: 000220033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4S
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: -1011.37316729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 1.9137 -0.0275 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1185 -97.3855 -82.9629 -9.6481 -0.0655 -0.0811

JOB |

Energies

Energy Value Units
SCF Done: -1011.37316491 Eh
Zero-point correction 0.212863 Eh
Thermal correction to Energy 0.229768 Eh
Thermal correction to Enthalpy 0.230712 Eh
Thermal correction to Gibbs Free Energy 0.161813 Eh
Sum of electronic and zero-point Energies -1011.160302 Eh
Sum of electronic and thermal Energies -1011.143397 Eh
Sum of electronic and thermal Enthalpies -1011.142453 Eh
Sum of electronic and thermal Free Energies -1011.211352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 1.9148 0.0301 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9861 -97.3216 -82.9627 9.3013 -0.0469 0.0620

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