GENERAL INFO

Title: 000298224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O4S2
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: -1529.44090891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4174 1.0482 -2.3368 2.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4246 -103.3385 -123.5401 0.2246 5.0148 -1.9384

JOB |

Energies

Energy Value Units
SCF Done: -1529.44094407 Eh
Zero-point correction 0.341940 Eh
Thermal correction to Energy 0.365791 Eh
Thermal correction to Enthalpy 0.366735 Eh
Thermal correction to Gibbs Free Energy 0.285575 Eh
Sum of electronic and zero-point Energies -1529.099004 Eh
Sum of electronic and thermal Energies -1529.075153 Eh
Sum of electronic and thermal Enthalpies -1529.074209 Eh
Sum of electronic and thermal Free Energies -1529.155370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4588 1.0999 -2.2870 2.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8237 -103.3325 -122.8399 0.3508 4.6822 -1.9062

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