GENERAL INFO

Title: 000113044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 7 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: -1390.04800595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6152 -0.0457 2.5469 7.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5965 -129.8153 -131.2198 -20.1951 -8.1096 -10.9775

JOB |

Energies

Energy Value Units
SCF Done: -1390.04800482 Eh
Zero-point correction 0.270182 Eh
Thermal correction to Energy 0.291851 Eh
Thermal correction to Enthalpy 0.292796 Eh
Thermal correction to Gibbs Free Energy 0.214733 Eh
Sum of electronic and zero-point Energies -1389.777823 Eh
Sum of electronic and thermal Energies -1389.756153 Eh
Sum of electronic and thermal Enthalpies -1389.755209 Eh
Sum of electronic and thermal Free Energies -1389.833272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2448 -2.7518 -1.9180 7.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4963 -122.8164 -126.1303 16.0310 8.9929 -9.4810

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