GENERAL INFO

Title: 000082372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 10 S 4
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: -3115.05072192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 3.6559 -0.0250 3.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0449 -220.5476 -243.8592 -0.0427 -9.2996 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -3115.05074363 Eh
Zero-point correction 0.347096 Eh
Thermal correction to Energy 0.383691 Eh
Thermal correction to Enthalpy 0.384635 Eh
Thermal correction to Gibbs Free Energy 0.275881 Eh
Sum of electronic and zero-point Energies -3114.703648 Eh
Sum of electronic and thermal Energies -3114.667053 Eh
Sum of electronic and thermal Enthalpies -3114.666108 Eh
Sum of electronic and thermal Free Energies -3114.774863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -0.0346 3.6563 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6117 -243.2960 -221.7116 -11.8593 -0.0346 -0.0912

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