GENERAL INFO

Title: 000256937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O7S
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: -1663.59105874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0202 -5.4489 -3.6870 8.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0972 -163.6743 -154.6395 6.0738 17.4808 0.1971

JOB |

Energies

Energy Value Units
SCF Done: -1663.59093993 Eh
Zero-point correction 0.443329 Eh
Thermal correction to Energy 0.473984 Eh
Thermal correction to Enthalpy 0.474928 Eh
Thermal correction to Gibbs Free Energy 0.378432 Eh
Sum of electronic and zero-point Energies -1663.147611 Eh
Sum of electronic and thermal Energies -1663.116956 Eh
Sum of electronic and thermal Enthalpies -1663.116012 Eh
Sum of electronic and thermal Free Energies -1663.212508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2420 5.0978 1.8841 8.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0877 -167.3992 -153.3503 -13.5957 -12.9980 1.8570

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