GENERAL INFO

Title: 000111475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 9 S 2
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: -2022.62117295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6616 -0.4138 -2.3617 2.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0202 -159.4849 -173.5195 3.4546 4.4678 -3.3451

JOB |

Energies

Energy Value Units
SCF Done: -2022.62110777 Eh
Zero-point correction 0.438910 Eh
Thermal correction to Energy 0.472518 Eh
Thermal correction to Enthalpy 0.473462 Eh
Thermal correction to Gibbs Free Energy 0.369317 Eh
Sum of electronic and zero-point Energies -2022.182197 Eh
Sum of electronic and thermal Energies -2022.148590 Eh
Sum of electronic and thermal Enthalpies -2022.147646 Eh
Sum of electronic and thermal Free Energies -2022.251790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6591 0.7050 2.2930 2.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6855 -160.0096 -172.9366 -3.7391 -3.7736 -4.5755

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