GENERAL INFO

Title: 000183447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1740.71293496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4502 -4.6218 -1.0612 5.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1022 -180.5924 -186.2225 12.5010 2.1025 -4.3921

JOB |

Energies

Energy Value Units
SCF Done: -1740.71289876 Eh
Zero-point correction 0.461160 Eh
Thermal correction to Energy 0.493557 Eh
Thermal correction to Enthalpy 0.494502 Eh
Thermal correction to Gibbs Free Energy 0.391019 Eh
Sum of electronic and zero-point Energies -1740.251739 Eh
Sum of electronic and thermal Energies -1740.219341 Eh
Sum of electronic and thermal Enthalpies -1740.218397 Eh
Sum of electronic and thermal Free Energies -1740.321880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4201 -4.6911 -0.7959 5.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5385 -179.3665 -185.8904 13.0141 0.3128 -4.7965

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