GENERAL INFO

Title: 000250960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4S
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: -1085.11181836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2676 -1.8159 0.1711 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5001 -97.5429 -88.2538 -2.4583 2.3397 -5.4887

JOB |

Energies

Energy Value Units
SCF Done: -1085.11181333 Eh
Zero-point correction 0.182232 Eh
Thermal correction to Energy 0.197047 Eh
Thermal correction to Enthalpy 0.197991 Eh
Thermal correction to Gibbs Free Energy 0.137794 Eh
Sum of electronic and zero-point Energies -1084.929581 Eh
Sum of electronic and thermal Energies -1084.914766 Eh
Sum of electronic and thermal Enthalpies -1084.913822 Eh
Sum of electronic and thermal Free Energies -1084.974019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4876 -0.9739 1.3304 2.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3120 -84.9074 -99.0376 3.2041 -0.8050 2.5151

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