GENERAL INFO

Title: 000174769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1383.53381884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0346 0.5003 -0.6285 6.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5412 -120.6285 -102.4116 18.2579 -11.0687 0.8119

JOB |

Energies

Energy Value Units
SCF Done: -1383.53382960 Eh
Zero-point correction 0.178116 Eh
Thermal correction to Energy 0.197100 Eh
Thermal correction to Enthalpy 0.198045 Eh
Thermal correction to Gibbs Free Energy 0.130159 Eh
Sum of electronic and zero-point Energies -1383.355714 Eh
Sum of electronic and thermal Energies -1383.336729 Eh
Sum of electronic and thermal Enthalpies -1383.335785 Eh
Sum of electronic and thermal Free Energies -1383.403670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7690 -1.5458 1.1758 6.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6885 -113.9347 -102.2278 -19.7615 3.5581 -6.8757

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