GENERAL INFO

Title: 000264187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O5S
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: -1201.68683425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1580 -3.3973 -5.2889 6.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9858 -114.6386 -117.1880 12.8369 -7.4447 -0.0321

JOB |

Energies

Energy Value Units
SCF Done: -1201.68681727 Eh
Zero-point correction 0.256365 Eh
Thermal correction to Energy 0.275203 Eh
Thermal correction to Enthalpy 0.276147 Eh
Thermal correction to Gibbs Free Energy 0.208359 Eh
Sum of electronic and zero-point Energies -1201.430452 Eh
Sum of electronic and thermal Energies -1201.411614 Eh
Sum of electronic and thermal Enthalpies -1201.410670 Eh
Sum of electronic and thermal Free Energies -1201.478458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1588 6.1867 1.1144 6.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4506 -112.6743 -115.0491 -1.8461 15.1919 -1.4871

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