GENERAL INFO

Title: 000229742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O9S
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: -1964.93939528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3066 1.7299 -6.8626 9.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9239 -203.1090 -201.6039 0.4625 -4.7337 -0.5638

JOB |

Energies

Energy Value Units
SCF Done: -1964.93931111 Eh
Zero-point correction 0.452682 Eh
Thermal correction to Energy 0.484740 Eh
Thermal correction to Enthalpy 0.485685 Eh
Thermal correction to Gibbs Free Energy 0.382383 Eh
Sum of electronic and zero-point Energies -1964.486629 Eh
Sum of electronic and thermal Energies -1964.454571 Eh
Sum of electronic and thermal Enthalpies -1964.453627 Eh
Sum of electronic and thermal Free Energies -1964.556928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5703 3.8681 6.6236 9.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3657 -199.6758 -202.1173 -8.2224 -5.6672 3.2426

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