GENERAL INFO

Title: 000246310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4S
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: -1046.87165753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8892 -1.1658 1.1535 4.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5557 -81.9558 -95.3564 -11.0829 8.0192 0.2658

JOB |

Energies

Energy Value Units
SCF Done: -1046.87164653 Eh
Zero-point correction 0.172382 Eh
Thermal correction to Energy 0.187371 Eh
Thermal correction to Enthalpy 0.188315 Eh
Thermal correction to Gibbs Free Energy 0.129198 Eh
Sum of electronic and zero-point Energies -1046.699264 Eh
Sum of electronic and thermal Energies -1046.684276 Eh
Sum of electronic and thermal Enthalpies -1046.683332 Eh
Sum of electronic and thermal Free Energies -1046.742448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6564 1.6861 -1.2655 4.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7662 -84.7931 -95.7069 9.1010 -7.4051 1.2319

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