GENERAL INFO

Title: 000018019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 6 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: -1480.72111965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -2.4205 -0.0001 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3032 -102.7557 -94.4586 -0.0062 -36.6536 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1480.72108045 Eh
Zero-point correction 0.159729 Eh
Thermal correction to Energy 0.176661 Eh
Thermal correction to Enthalpy 0.177605 Eh
Thermal correction to Gibbs Free Energy 0.112532 Eh
Sum of electronic and zero-point Energies -1480.561351 Eh
Sum of electronic and thermal Energies -1480.544420 Eh
Sum of electronic and thermal Enthalpies -1480.543476 Eh
Sum of electronic and thermal Free Energies -1480.608548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 0.0044 -2.4205 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6257 -89.1359 -103.7711 35.0824 0.0785 0.0202

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