GENERAL INFO

Title: 000294766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5S
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: -1161.25884771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1872 3.2825 2.5669 4.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6083 -104.6301 -111.6311 9.9386 -13.9636 -0.2690

JOB |

Energies

Energy Value Units
SCF Done: -1161.25880197 Eh
Zero-point correction 0.202894 Eh
Thermal correction to Energy 0.221061 Eh
Thermal correction to Enthalpy 0.222005 Eh
Thermal correction to Gibbs Free Energy 0.155335 Eh
Sum of electronic and zero-point Energies -1161.055908 Eh
Sum of electronic and thermal Energies -1161.037741 Eh
Sum of electronic and thermal Enthalpies -1161.036797 Eh
Sum of electronic and thermal Free Energies -1161.103467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1715 2.5800 -3.2834 4.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2638 -101.5713 -106.2540 -14.8284 -14.9344 3.9137

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