GENERAL INFO

Title: 000184679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 6 S 1
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: -1350.59254071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9538 1.1133 -2.5638 9.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2218 -120.5770 -123.4478 -8.2068 -12.2897 2.3064

JOB |

Energies

Energy Value Units
SCF Done: -1350.59251180 Eh
Zero-point correction 0.225737 Eh
Thermal correction to Energy 0.246060 Eh
Thermal correction to Enthalpy 0.247005 Eh
Thermal correction to Gibbs Free Energy 0.172238 Eh
Sum of electronic and zero-point Energies -1350.366775 Eh
Sum of electronic and thermal Energies -1350.346451 Eh
Sum of electronic and thermal Enthalpies -1350.345507 Eh
Sum of electronic and thermal Free Energies -1350.420274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9756 1.4379 -2.3139 9.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6887 -120.9967 -122.1459 -7.6546 -11.2123 2.3935

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