GENERAL INFO

Title: 000009296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 8 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: -1633.46872248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 -0.1687 5.2568 5.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0442 -111.0433 -120.6090 42.6730 1.2518 -0.1009

JOB |

Energies

Energy Value Units
SCF Done: -1633.46871970 Eh
Zero-point correction 0.214242 Eh
Thermal correction to Energy 0.235810 Eh
Thermal correction to Enthalpy 0.236754 Eh
Thermal correction to Gibbs Free Energy 0.159404 Eh
Sum of electronic and zero-point Energies -1633.254478 Eh
Sum of electronic and thermal Energies -1633.232910 Eh
Sum of electronic and thermal Enthalpies -1633.231966 Eh
Sum of electronic and thermal Free Energies -1633.309316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0279 -5.2596 5.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0225 -113.0824 -118.9978 -42.1913 -0.3368 0.0480

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