GENERAL INFO

Title: 000226320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4S
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: -1085.05568517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0334 0.5189 0.0828 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2908 -82.9475 -98.6237 10.2348 -17.0793 -0.3949

JOB |

Energies

Energy Value Units
SCF Done: -1085.05563649 Eh
Zero-point correction 0.180952 Eh
Thermal correction to Energy 0.196333 Eh
Thermal correction to Enthalpy 0.197278 Eh
Thermal correction to Gibbs Free Energy 0.134858 Eh
Sum of electronic and zero-point Energies -1084.874684 Eh
Sum of electronic and thermal Energies -1084.859303 Eh
Sum of electronic and thermal Enthalpies -1084.858359 Eh
Sum of electronic and thermal Free Energies -1084.920778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0562 -0.3698 0.0471 3.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4319 -77.7733 -99.4004 6.2463 -15.6969 -3.5105

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