GENERAL INFO

Title: 000275768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O10S2
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: -1938.34298965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0884 0.0005 0.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0603 -136.2683 -145.8143 0.0120 -12.2251 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -1938.34277986 Eh
Zero-point correction 0.293233 Eh
Thermal correction to Energy 0.317628 Eh
Thermal correction to Enthalpy 0.318572 Eh
Thermal correction to Gibbs Free Energy 0.237933 Eh
Sum of electronic and zero-point Energies -1938.049547 Eh
Sum of electronic and thermal Energies -1938.025152 Eh
Sum of electronic and thermal Enthalpies -1938.024207 Eh
Sum of electronic and thermal Free Energies -1938.104847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0886 0.0013 0.0005 0.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3164 -168.8929 -143.9873 -0.0052 0.0103 10.3569

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