GENERAL INFO

Title: 000298243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O10S2
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: -2360.58766244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9522 4.2882 -2.8313 7.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6772 -222.5695 -210.9356 18.8664 3.1834 0.6414

JOB |

Energies

Energy Value Units
SCF Done: -2360.58767201 Eh
Zero-point correction 0.422440 Eh
Thermal correction to Energy 0.456684 Eh
Thermal correction to Enthalpy 0.457628 Eh
Thermal correction to Gibbs Free Energy 0.350259 Eh
Sum of electronic and zero-point Energies -2360.165232 Eh
Sum of electronic and thermal Energies -2360.130988 Eh
Sum of electronic and thermal Enthalpies -2360.130044 Eh
Sum of electronic and thermal Free Energies -2360.237413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3183 -4.6014 3.5175 7.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9414 -223.3082 -211.3395 -9.8298 -0.0820 1.1909

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