GENERAL INFO

Title: 000281295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3S
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: -1086.03538243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9676 -3.0814 -0.2086 3.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3290 -107.9923 -103.0311 -4.5522 10.8067 3.8336

JOB |

Energies

Energy Value Units
SCF Done: -1086.03536949 Eh
Zero-point correction 0.188993 Eh
Thermal correction to Energy 0.203120 Eh
Thermal correction to Enthalpy 0.204065 Eh
Thermal correction to Gibbs Free Energy 0.146938 Eh
Sum of electronic and zero-point Energies -1085.846376 Eh
Sum of electronic and thermal Energies -1085.832249 Eh
Sum of electronic and thermal Enthalpies -1085.831305 Eh
Sum of electronic and thermal Free Energies -1085.888432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8900 -2.6058 1.7012 3.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2622 -109.6254 -99.9597 11.9143 6.7544 1.0632

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