GENERAL INFO

Title: 000104302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 O 2 S 6
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: -2615.47615074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 -0.4592 -0.0069 0.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4583 -104.7929 -97.9159 0.0136 12.3307 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -2615.47613518 Eh
Zero-point correction 0.038275 Eh
Thermal correction to Energy 0.052251 Eh
Thermal correction to Enthalpy 0.053195 Eh
Thermal correction to Gibbs Free Energy -0.006584 Eh
Sum of electronic and zero-point Energies -2615.437860 Eh
Sum of electronic and thermal Energies -2615.423884 Eh
Sum of electronic and thermal Enthalpies -2615.422940 Eh
Sum of electronic and thermal Free Energies -2615.482719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 0.4591 -0.0099 0.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0882 -104.9373 -105.2874 0.0603 -8.0523 -0.0026

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