GENERAL INFO

Title: 000296536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O4S
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: -1199.08992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3539 -2.7943 -1.0184 6.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0127 -103.1022 -119.1514 14.6472 -1.6457 0.2716

JOB |

Energies

Energy Value Units
SCF Done: -1199.08994788 Eh
Zero-point correction 0.196932 Eh
Thermal correction to Energy 0.213692 Eh
Thermal correction to Enthalpy 0.214637 Eh
Thermal correction to Gibbs Free Energy 0.152132 Eh
Sum of electronic and zero-point Energies -1198.893016 Eh
Sum of electronic and thermal Energies -1198.876255 Eh
Sum of electronic and thermal Enthalpies -1198.875311 Eh
Sum of electronic and thermal Free Energies -1198.937816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1395 -3.2191 -0.8563 6.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8625 -101.3428 -118.9161 13.9194 -1.2296 -0.2895

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