GENERAL INFO

Title: 000246311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151774
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: -1046.86889125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6589 -0.9547 0.0041 4.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9857 -86.1564 -97.1754 -23.6960 0.0127 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1046.86889100 Eh
Zero-point correction 0.172251 Eh
Thermal correction to Energy 0.186542 Eh
Thermal correction to Enthalpy 0.187487 Eh
Thermal correction to Gibbs Free Energy 0.130336 Eh
Sum of electronic and zero-point Energies -1046.696640 Eh
Sum of electronic and thermal Energies -1046.682349 Eh
Sum of electronic and thermal Enthalpies -1046.681404 Eh
Sum of electronic and thermal Free Energies -1046.738555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6537 0.9798 -0.0039 4.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8327 -85.7308 -97.1754 23.7457 -0.0024 -0.0009

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