GENERAL INFO

Title: 000055328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 5 S 3
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: -2113.05948993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9472 -3.8517 -1.7735 5.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6976 -144.3151 -166.6662 -4.5917 -11.0843 -5.5196

JOB |

Energies

Energy Value Units
SCF Done: -2113.05946119 Eh
Zero-point correction 0.293992 Eh
Thermal correction to Energy 0.318999 Eh
Thermal correction to Enthalpy 0.319943 Eh
Thermal correction to Gibbs Free Energy 0.232002 Eh
Sum of electronic and zero-point Energies -2112.765470 Eh
Sum of electronic and thermal Energies -2112.740462 Eh
Sum of electronic and thermal Enthalpies -2112.739518 Eh
Sum of electronic and thermal Free Energies -2112.827459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0227 3.9664 -1.2817 5.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6586 -145.3991 -164.9049 -6.5485 10.6807 7.8815

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