GENERAL INFO

Title: 000088921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 6 S 3
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: -1920.28680406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -0.0010 1.0575 1.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2025 -112.0886 -134.6328 0.0248 0.0437 0.1547

JOB |

Energies

Energy Value Units
SCF Done: -1920.28679237 Eh
Zero-point correction 0.231292 Eh
Thermal correction to Energy 0.254215 Eh
Thermal correction to Enthalpy 0.255159 Eh
Thermal correction to Gibbs Free Energy 0.179061 Eh
Sum of electronic and zero-point Energies -1920.055500 Eh
Sum of electronic and thermal Energies -1920.032577 Eh
Sum of electronic and thermal Enthalpies -1920.031633 Eh
Sum of electronic and thermal Free Energies -1920.107731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0250 -0.0039 -1.0572 1.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2087 -112.0841 -135.5309 0.0051 0.0671 -0.0832

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