GENERAL INFO

Title: 000061059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 4 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: -1330.84053836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -2.1922 -0.0003 2.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1847 -91.2435 -82.1067 0.0043 -8.8627 -0.0236

JOB |

Energies

Energy Value Units
SCF Done: -1330.84051636 Eh
Zero-point correction 0.154962 Eh
Thermal correction to Energy 0.169892 Eh
Thermal correction to Enthalpy 0.170836 Eh
Thermal correction to Gibbs Free Energy 0.106816 Eh
Sum of electronic and zero-point Energies -1330.685554 Eh
Sum of electronic and thermal Energies -1330.670625 Eh
Sum of electronic and thermal Enthalpies -1330.669681 Eh
Sum of electronic and thermal Free Energies -1330.733701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -2.1924 0.0004 2.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2351 -89.6480 -83.0586 -0.0079 -9.3909 0.0216

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