GENERAL INFO

Title: 000081560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 5 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: -1251.04456331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.9756 -0.0139 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5866 -67.1577 -79.7735 -0.0003 -0.0015 -0.0218

JOB |

Energies

Energy Value Units
SCF Done: -1251.04456330 Eh
Zero-point correction 0.090859 Eh
Thermal correction to Energy 0.102637 Eh
Thermal correction to Enthalpy 0.103581 Eh
Thermal correction to Gibbs Free Energy 0.052741 Eh
Sum of electronic and zero-point Energies -1250.953704 Eh
Sum of electronic and thermal Energies -1250.941926 Eh
Sum of electronic and thermal Enthalpies -1250.940982 Eh
Sum of electronic and thermal Free Energies -1250.991823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.9756 -0.0007 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5866 -66.6290 -79.7736 0.0000 -0.0034 -0.0012

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