GENERAL INFO

Title: 000151981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 8 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: -1735.13960746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2244 -4.0568 -0.9571 4.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5582 -171.1414 -168.8341 -2.1440 10.5879 9.3446

JOB |

Energies

Energy Value Units
SCF Done: -1735.13957153 Eh
Zero-point correction 0.378791 Eh
Thermal correction to Energy 0.408931 Eh
Thermal correction to Enthalpy 0.409875 Eh
Thermal correction to Gibbs Free Energy 0.309681 Eh
Sum of electronic and zero-point Energies -1734.760780 Eh
Sum of electronic and thermal Energies -1734.730640 Eh
Sum of electronic and thermal Enthalpies -1734.729696 Eh
Sum of electronic and thermal Free Energies -1734.829890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3621 -3.9389 -1.2263 4.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4250 -173.5566 -167.9448 -2.0482 11.2441 9.3831

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