GENERAL INFO

Title: 000256927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O6S
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: -1741.82839890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5836 2.7476 -5.0816 5.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2391 -166.0390 -195.6710 12.5618 -3.6724 -4.4884

JOB |

Energies

Energy Value Units
SCF Done: -1741.82839566 Eh
Zero-point correction 0.484905 Eh
Thermal correction to Energy 0.517090 Eh
Thermal correction to Enthalpy 0.518034 Eh
Thermal correction to Gibbs Free Energy 0.419475 Eh
Sum of electronic and zero-point Energies -1741.343491 Eh
Sum of electronic and thermal Energies -1741.311306 Eh
Sum of electronic and thermal Enthalpies -1741.310362 Eh
Sum of electronic and thermal Free Energies -1741.408921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5942 -2.6783 5.1154 5.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7703 -165.7420 -195.0602 -12.5256 3.3775 -5.0539

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