GENERAL INFO

Title: 000264011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4S2
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: -1755.39951658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5319 1.3823 -2.9923 4.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1678 -153.5443 -144.2042 -18.6096 0.0512 -5.6414

JOB |

Energies

Energy Value Units
SCF Done: -1755.39954016 Eh
Zero-point correction 0.335400 Eh
Thermal correction to Energy 0.359083 Eh
Thermal correction to Enthalpy 0.360027 Eh
Thermal correction to Gibbs Free Energy 0.279288 Eh
Sum of electronic and zero-point Energies -1755.064140 Eh
Sum of electronic and thermal Energies -1755.040457 Eh
Sum of electronic and thermal Enthalpies -1755.039513 Eh
Sum of electronic and thermal Free Energies -1755.120252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4828 -1.8840 3.3943 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7473 -171.9812 -142.2749 8.6768 -4.4289 0.4465

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