GENERAL INFO

Title: 000279081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O9S
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: -1849.76962476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1850 -1.2719 1.6578 2.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4503 -176.8711 -183.9699 -0.3444 11.4907 -18.0282

JOB |

Energies

Energy Value Units
SCF Done: -1849.76946423 Eh
Zero-point correction 0.412289 Eh
Thermal correction to Energy 0.443762 Eh
Thermal correction to Enthalpy 0.444706 Eh
Thermal correction to Gibbs Free Energy 0.345871 Eh
Sum of electronic and zero-point Energies -1849.357175 Eh
Sum of electronic and thermal Energies -1849.325702 Eh
Sum of electronic and thermal Enthalpies -1849.324758 Eh
Sum of electronic and thermal Free Energies -1849.423593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2624 1.9077 -1.4345 2.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7360 -168.0288 -189.0022 0.2707 -7.5135 -18.4465

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