GENERAL INFO

Title: 000196179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 10 S 1
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: -1619.18486923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9362 2.2929 4.5560 7.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8763 -150.4365 -163.4042 8.4445 4.3087 -3.0373

JOB |

Energies

Energy Value Units
SCF Done: -1619.18463405 Eh
Zero-point correction 0.351951 Eh
Thermal correction to Energy 0.377164 Eh
Thermal correction to Enthalpy 0.378108 Eh
Thermal correction to Gibbs Free Energy 0.298158 Eh
Sum of electronic and zero-point Energies -1618.832683 Eh
Sum of electronic and thermal Energies -1618.807471 Eh
Sum of electronic and thermal Enthalpies -1618.806526 Eh
Sum of electronic and thermal Free Energies -1618.886476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9777 -3.3434 -1.8630 7.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9720 -152.7590 -152.9904 -16.2074 3.4632 -7.6863

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