GENERAL INFO

Title: 000095116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61250
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: -1330.88311356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.4803 -0.0027 0.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4397 -98.0718 -84.4975 0.0183 3.5354 0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1330.88311548 Eh
Zero-point correction 0.159854 Eh
Thermal correction to Energy 0.174697 Eh
Thermal correction to Enthalpy 0.175642 Eh
Thermal correction to Gibbs Free Energy 0.113047 Eh
Sum of electronic and zero-point Energies -1330.723262 Eh
Sum of electronic and thermal Energies -1330.708418 Eh
Sum of electronic and thermal Enthalpies -1330.707474 Eh
Sum of electronic and thermal Free Energies -1330.770068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.4803 0.0010 0.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3601 -98.2723 -84.5766 -0.0038 -3.3493 0.0184

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