GENERAL INFO

Title: 000269299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163708
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: -1085.11124633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 -0.1631 -2.2675 2.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1876 -90.5676 -92.3859 -14.5829 -6.4522 -5.1916

JOB |

Energies

Energy Value Units
SCF Done: -1085.11126276 Eh
Zero-point correction 0.182365 Eh
Thermal correction to Energy 0.197155 Eh
Thermal correction to Enthalpy 0.198099 Eh
Thermal correction to Gibbs Free Energy 0.137951 Eh
Sum of electronic and zero-point Energies -1084.928897 Eh
Sum of electronic and thermal Energies -1084.914108 Eh
Sum of electronic and thermal Enthalpies -1084.913164 Eh
Sum of electronic and thermal Free Energies -1084.973312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 0.0389 -2.2751 2.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8526 -89.7836 -93.5271 -13.9665 7.0467 5.8311

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