GENERAL INFO

Title: 000283804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3S
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: -1010.97643173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9676 6.7289 0.5175 6.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2593 -88.9367 -95.8884 16.3111 2.8246 -3.2586

JOB |

Energies

Energy Value Units
SCF Done: -1010.97643315 Eh
Zero-point correction 0.200129 Eh
Thermal correction to Energy 0.213700 Eh
Thermal correction to Enthalpy 0.214644 Eh
Thermal correction to Gibbs Free Energy 0.158316 Eh
Sum of electronic and zero-point Energies -1010.776304 Eh
Sum of electronic and thermal Energies -1010.762733 Eh
Sum of electronic and thermal Enthalpies -1010.761789 Eh
Sum of electronic and thermal Free Energies -1010.818117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0389 6.7343 -0.2288 6.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1155 -87.7450 -95.5219 -14.6365 2.2783 2.9862

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