GENERAL INFO

Title: 000238610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O5S
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: -1313.49594515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1578 -6.1475 -0.5054 6.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8332 -141.8689 -118.1780 -11.8864 18.1923 -2.7930

JOB |

Energies

Energy Value Units
SCF Done: -1313.49595016 Eh
Zero-point correction 0.230045 Eh
Thermal correction to Energy 0.248923 Eh
Thermal correction to Enthalpy 0.249867 Eh
Thermal correction to Gibbs Free Energy 0.180791 Eh
Sum of electronic and zero-point Energies -1313.265906 Eh
Sum of electronic and thermal Energies -1313.247027 Eh
Sum of electronic and thermal Enthalpies -1313.246083 Eh
Sum of electronic and thermal Free Energies -1313.315159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2053 -6.1311 0.4989 6.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0813 -141.0575 -118.8196 11.3476 17.8978 2.0606

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