GENERAL INFO

Title: 000253389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O7S2
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: -1519.09107747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4622 1.7776 -0.0454 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8689 -99.0767 -96.6136 -2.8178 17.4250 2.5358

JOB |

Energies

Energy Value Units
SCF Done: -1519.09114696 Eh
Zero-point correction 0.183794 Eh
Thermal correction to Energy 0.201823 Eh
Thermal correction to Enthalpy 0.202767 Eh
Thermal correction to Gibbs Free Energy 0.138347 Eh
Sum of electronic and zero-point Energies -1518.907353 Eh
Sum of electronic and thermal Energies -1518.889324 Eh
Sum of electronic and thermal Enthalpies -1518.888380 Eh
Sum of electronic and thermal Free Energies -1518.952799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3942 -1.7944 -0.0202 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8783 -99.8604 -93.3767 -3.8008 -14.7414 -2.8550

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