GENERAL INFO

Title: 000288513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184122
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: -1086.03923744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2449 -0.2371 2.7525 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4982 -97.9893 -95.1292 -1.7168 1.8792 0.6061

JOB |

Energies

Energy Value Units
SCF Done: -1086.03928207 Eh
Zero-point correction 0.189206 Eh
Thermal correction to Energy 0.203513 Eh
Thermal correction to Enthalpy 0.204458 Eh
Thermal correction to Gibbs Free Energy 0.146426 Eh
Sum of electronic and zero-point Energies -1085.850076 Eh
Sum of electronic and thermal Energies -1085.835769 Eh
Sum of electronic and thermal Enthalpies -1085.834824 Eh
Sum of electronic and thermal Free Energies -1085.892856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3961 -0.0912 2.7431 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1542 -98.2953 -94.8183 -0.8633 1.3309 1.1759

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