GENERAL INFO

Title: 000083891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 5 S 1
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: -1513.29971247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2330 6.3136 -0.5751 6.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3156 -168.6574 -149.8448 -2.2041 6.8431 4.6133

JOB |

Energies

Energy Value Units
SCF Done: -1513.29980224 Eh
Zero-point correction 0.438796 Eh
Thermal correction to Energy 0.464124 Eh
Thermal correction to Enthalpy 0.465068 Eh
Thermal correction to Gibbs Free Energy 0.383553 Eh
Sum of electronic and zero-point Energies -1512.861007 Eh
Sum of electronic and thermal Energies -1512.835678 Eh
Sum of electronic and thermal Enthalpies -1512.834734 Eh
Sum of electronic and thermal Free Energies -1512.916249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5107 5.2378 3.4645 6.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9037 -164.5715 -152.3410 -2.1762 4.6899 -7.8296

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