GENERAL INFO

Title: 000108983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4 S 2
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: -1448.60398309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 -0.7921 -0.0275 0.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4896 -111.2060 -105.7975 -1.3814 21.0529 -0.3503

JOB |

Energies

Energy Value Units
SCF Done: -1448.60398984 Eh
Zero-point correction 0.239346 Eh
Thermal correction to Energy 0.257194 Eh
Thermal correction to Enthalpy 0.258138 Eh
Thermal correction to Gibbs Free Energy 0.189274 Eh
Sum of electronic and zero-point Energies -1448.364644 Eh
Sum of electronic and thermal Energies -1448.346796 Eh
Sum of electronic and thermal Enthalpies -1448.345851 Eh
Sum of electronic and thermal Free Energies -1448.414716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0196 0.0237 -0.7922 0.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4306 -103.8311 -111.5247 -22.1900 -0.0836 0.0784

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