GENERAL INFO

Title: 000042924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1447.43396173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3738 -1.0460 0.8367 1.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7041 -94.1905 -111.1074 -9.4329 -6.9052 -5.5116

JOB |

Energies

Energy Value Units
SCF Done: -1447.43400406 Eh
Zero-point correction 0.218053 Eh
Thermal correction to Energy 0.237672 Eh
Thermal correction to Enthalpy 0.238616 Eh
Thermal correction to Gibbs Free Energy 0.161854 Eh
Sum of electronic and zero-point Energies -1447.215952 Eh
Sum of electronic and thermal Energies -1447.196332 Eh
Sum of electronic and thermal Enthalpies -1447.195388 Eh
Sum of electronic and thermal Free Energies -1447.272150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6184 -0.9715 -0.7801 1.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6872 -103.2638 -111.5490 -1.3383 -1.9683 8.4731

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