GENERAL INFO

Title: 000040153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 8 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: -2812.77709028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9021 0.1576 1.4928 5.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3223 -214.1965 -178.9345 1.9805 -3.4602 -2.5178

JOB |

Energies

Energy Value Units
SCF Done: -2812.77706546 Eh
Zero-point correction 0.323290 Eh
Thermal correction to Energy 0.354253 Eh
Thermal correction to Enthalpy 0.355197 Eh
Thermal correction to Gibbs Free Energy 0.255068 Eh
Sum of electronic and zero-point Energies -2812.453775 Eh
Sum of electronic and thermal Energies -2812.422813 Eh
Sum of electronic and thermal Enthalpies -2812.421869 Eh
Sum of electronic and thermal Free Energies -2812.521998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2722 2.7439 -0.7129 5.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8139 -210.6601 -178.3151 6.7296 1.1235 -0.3043

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