GENERAL INFO

Title: 000075039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1762.02585711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.0009 4.8537 4.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6559 -106.6108 -105.5869 -0.0294 -0.0313 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1762.02587171 Eh
Zero-point correction 0.100145 Eh
Thermal correction to Energy 0.115120 Eh
Thermal correction to Enthalpy 0.116064 Eh
Thermal correction to Gibbs Free Energy 0.058018 Eh
Sum of electronic and zero-point Energies -1761.925726 Eh
Sum of electronic and thermal Energies -1761.910752 Eh
Sum of electronic and thermal Enthalpies -1761.909807 Eh
Sum of electronic and thermal Free Energies -1761.967854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 0.0001 -4.8538 4.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6639 -106.6016 -105.9446 0.0193 0.0310 -0.0111

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