GENERAL INFO

Title: 000170595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 7 S 4
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: -2313.81499175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6901 0.2894 -0.4206 0.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5587 -137.7580 -121.6670 -0.8590 18.6467 -0.2746

JOB |

Energies

Energy Value Units
SCF Done: -2313.81498960 Eh
Zero-point correction 0.161523 Eh
Thermal correction to Energy 0.182830 Eh
Thermal correction to Enthalpy 0.183774 Eh
Thermal correction to Gibbs Free Energy 0.107673 Eh
Sum of electronic and zero-point Energies -2313.653466 Eh
Sum of electronic and thermal Energies -2313.632160 Eh
Sum of electronic and thermal Enthalpies -2313.631216 Eh
Sum of electronic and thermal Free Energies -2313.707316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6820 0.2970 -0.4281 0.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8377 -137.7391 -122.3096 -1.1550 18.8179 -0.5196

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