GENERAL INFO

Title: 000024712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 10 S 2
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: -2323.71031130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4081 0.3421 0.8276 2.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9776 -191.6950 -200.5205 0.8412 -4.7652 2.1208

JOB |

Energies

Energy Value Units
SCF Done: -2323.71013401 Eh
Zero-point correction 0.435803 Eh
Thermal correction to Energy 0.471735 Eh
Thermal correction to Enthalpy 0.472679 Eh
Thermal correction to Gibbs Free Energy 0.365010 Eh
Sum of electronic and zero-point Energies -2323.274331 Eh
Sum of electronic and thermal Energies -2323.238399 Eh
Sum of electronic and thermal Enthalpies -2323.237455 Eh
Sum of electronic and thermal Free Energies -2323.345124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3419 -0.3594 -0.9925 2.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3780 -192.5681 -200.1491 0.6576 5.8331 2.9940

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