GENERAL INFO

Title: 000034641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 7 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: -1776.55989842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1068 -1.9602 6.0865 7.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7580 -173.0817 -190.8971 14.5801 -11.2318 -5.2622

JOB |

Energies

Energy Value Units
SCF Done: -1776.55987939 Eh
Zero-point correction 0.438442 Eh
Thermal correction to Energy 0.467166 Eh
Thermal correction to Enthalpy 0.468110 Eh
Thermal correction to Gibbs Free Energy 0.375397 Eh
Sum of electronic and zero-point Energies -1776.121437 Eh
Sum of electronic and thermal Energies -1776.092713 Eh
Sum of electronic and thermal Enthalpies -1776.091769 Eh
Sum of electronic and thermal Free Energies -1776.184483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2445 -3.1853 -5.4405 7.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7051 -170.8991 -192.9092 -17.1322 -6.7339 1.0913

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