GENERAL INFO

Title: 000261134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O7S
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: -1390.19651612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7939 -4.8401 -3.2922 7.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3996 -111.7907 -131.0650 -17.0629 2.8559 -5.9555

JOB |

Energies

Energy Value Units
SCF Done: -1390.19647852 Eh
Zero-point correction 0.272576 Eh
Thermal correction to Energy 0.293000 Eh
Thermal correction to Enthalpy 0.293944 Eh
Thermal correction to Gibbs Free Energy 0.220276 Eh
Sum of electronic and zero-point Energies -1389.923902 Eh
Sum of electronic and thermal Energies -1389.903479 Eh
Sum of electronic and thermal Enthalpies -1389.902534 Eh
Sum of electronic and thermal Free Energies -1389.976202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6801 4.5580 3.8169 7.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1139 -110.8929 -131.4574 17.1067 -2.0118 -3.0341

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