GENERAL INFO

Title: 000031781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1739.65960519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9521 0.3319 -2.8275 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2887 -177.6311 -172.5369 5.1476 -10.4378 5.1089

JOB |

Energies

Energy Value Units
SCF Done: -1739.65953712 Eh
Zero-point correction 0.455215 Eh
Thermal correction to Energy 0.486249 Eh
Thermal correction to Enthalpy 0.487193 Eh
Thermal correction to Gibbs Free Energy 0.391843 Eh
Sum of electronic and zero-point Energies -1739.204322 Eh
Sum of electronic and thermal Energies -1739.173288 Eh
Sum of electronic and thermal Enthalpies -1739.172344 Eh
Sum of electronic and thermal Free Energies -1739.267694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9825 -0.4549 2.7551 5.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2153 -178.0395 -171.9271 -5.0322 9.0753 4.4312

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