GENERAL INFO

Title: 000164448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100586
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: -1448.60899656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6120 -0.8527 -0.0477 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8941 -107.9514 -105.5046 -0.5498 5.4139 -0.9560

JOB |

Energies

Energy Value Units
SCF Done: -1448.60899477 Eh
Zero-point correction 0.238433 Eh
Thermal correction to Energy 0.256974 Eh
Thermal correction to Enthalpy 0.257918 Eh
Thermal correction to Gibbs Free Energy 0.189192 Eh
Sum of electronic and zero-point Energies -1448.370562 Eh
Sum of electronic and thermal Energies -1448.352021 Eh
Sum of electronic and thermal Enthalpies -1448.351077 Eh
Sum of electronic and thermal Free Energies -1448.419803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6092 0.5389 -0.6746 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0525 -105.4671 -107.8082 -3.7197 -3.4411 1.0022

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