GENERAL INFO

Title: 000145671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1408.95698663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2948 -102.7180 -118.0384 -41.6098 0.5579 -0.2697

JOB |

Energies

Energy Value Units
SCF Done: -1408.95697563 Eh
Zero-point correction 0.207647 Eh
Thermal correction to Energy 0.224859 Eh
Thermal correction to Enthalpy 0.225803 Eh
Thermal correction to Gibbs Free Energy 0.159240 Eh
Sum of electronic and zero-point Energies -1408.749328 Eh
Sum of electronic and thermal Energies -1408.732117 Eh
Sum of electronic and thermal Enthalpies -1408.731173 Eh
Sum of electronic and thermal Free Energies -1408.797736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 -0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6145 -101.3944 -118.0426 42.0252 0.0726 0.1275

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