GENERAL INFO

Title: 000145735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 6 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: -1561.69578868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1069 0.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1867 -113.0279 -124.1290 52.5227 0.0025 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1561.69578862 Eh
Zero-point correction 0.263155 Eh
Thermal correction to Energy 0.284518 Eh
Thermal correction to Enthalpy 0.285462 Eh
Thermal correction to Gibbs Free Energy 0.206671 Eh
Sum of electronic and zero-point Energies -1561.432634 Eh
Sum of electronic and thermal Energies -1561.411271 Eh
Sum of electronic and thermal Enthalpies -1561.410327 Eh
Sum of electronic and thermal Free Energies -1561.489117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1069 0.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2262 -112.9884 -124.1309 -52.5215 -0.0026 0.0006

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