GENERAL INFO

Title: 000151037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 6 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: -1589.62598803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4514 -3.0643 3.7689 8.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5267 -165.5370 -168.1996 -9.3310 5.3704 9.7085

JOB |

Energies

Energy Value Units
SCF Done: -1589.62591625 Eh
Zero-point correction 0.464809 Eh
Thermal correction to Energy 0.491030 Eh
Thermal correction to Enthalpy 0.491974 Eh
Thermal correction to Gibbs Free Energy 0.408294 Eh
Sum of electronic and zero-point Energies -1589.161107 Eh
Sum of electronic and thermal Energies -1589.134886 Eh
Sum of electronic and thermal Enthalpies -1589.133942 Eh
Sum of electronic and thermal Free Energies -1589.217623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5887 2.5333 3.9226 8.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6200 -163.2234 -168.8949 -7.1271 -4.8598 -8.7542

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