GENERAL INFO

Title: 000287567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4S
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: -1129.14069572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 -0.6694 -1.1672 1.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3128 -94.6301 -108.2276 -0.7594 -2.0282 -3.5013

JOB |

Energies

Energy Value Units
SCF Done: -1129.14075050 Eh
Zero-point correction 0.297119 Eh
Thermal correction to Energy 0.317268 Eh
Thermal correction to Enthalpy 0.318212 Eh
Thermal correction to Gibbs Free Energy 0.247756 Eh
Sum of electronic and zero-point Energies -1128.843631 Eh
Sum of electronic and thermal Energies -1128.823483 Eh
Sum of electronic and thermal Enthalpies -1128.822539 Eh
Sum of electronic and thermal Free Energies -1128.892994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3966 0.3169 1.2491 1.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2509 -93.8729 -108.8051 0.5441 -2.1835 0.3937

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