GENERAL INFO

Title: 000093518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4 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: -1124.14564583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5875 -4.6118 4.3748 6.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0196 -101.7776 -105.6837 6.4889 -2.7007 5.4208

JOB |

Energies

Energy Value Units
SCF Done: -1124.14571173 Eh
Zero-point correction 0.207346 Eh
Thermal correction to Energy 0.223757 Eh
Thermal correction to Enthalpy 0.224701 Eh
Thermal correction to Gibbs Free Energy 0.162184 Eh
Sum of electronic and zero-point Energies -1123.938366 Eh
Sum of electronic and thermal Energies -1123.921955 Eh
Sum of electronic and thermal Enthalpies -1123.921011 Eh
Sum of electronic and thermal Free Energies -1123.983528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1260 3.9863 -4.8575 6.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4570 -101.7895 -106.9207 0.8796 -2.0491 5.1876

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