GENERAL INFO

Title: 000172611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1086.12623318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5501 3.4578 1.1379 3.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7783 -105.3488 -98.9204 1.9420 -0.7977 11.2570

JOB |

Energies

Energy Value Units
SCF Done: -1086.12622817 Eh
Zero-point correction 0.199760 Eh
Thermal correction to Energy 0.216533 Eh
Thermal correction to Enthalpy 0.217477 Eh
Thermal correction to Gibbs Free Energy 0.152801 Eh
Sum of electronic and zero-point Energies -1085.926468 Eh
Sum of electronic and thermal Energies -1085.909695 Eh
Sum of electronic and thermal Enthalpies -1085.908751 Eh
Sum of electronic and thermal Free Energies -1085.973427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9245 3.2920 1.3652 3.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0127 -105.4468 -97.3864 3.7698 -1.6533 10.8338

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