GENERAL INFO

Title: 000246897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O8S2
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: -1750.02899907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 3.4390 0.0139 3.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1959 -92.4644 -149.3195 -0.0560 14.7350 0.2343

JOB |

Energies

Energy Value Units
SCF Done: -1750.02892416 Eh
Zero-point correction 0.275544 Eh
Thermal correction to Energy 0.299119 Eh
Thermal correction to Enthalpy 0.300063 Eh
Thermal correction to Gibbs Free Energy 0.218142 Eh
Sum of electronic and zero-point Energies -1749.753380 Eh
Sum of electronic and thermal Energies -1749.729805 Eh
Sum of electronic and thermal Enthalpies -1749.728861 Eh
Sum of electronic and thermal Free Energies -1749.810782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -3.4386 -0.0009 3.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3550 -92.3515 -142.1621 -0.0117 -8.1586 0.0042

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