GENERAL INFO

Title: 000105681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1631.83411059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8955 -5.7895 -2.6773 6.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1982 -107.3426 -125.8730 10.0809 -7.3907 -11.2176

JOB |

Energies

Energy Value Units
SCF Done: -1631.83408789 Eh
Zero-point correction 0.164189 Eh
Thermal correction to Energy 0.182339 Eh
Thermal correction to Enthalpy 0.183283 Eh
Thermal correction to Gibbs Free Energy 0.117156 Eh
Sum of electronic and zero-point Energies -1631.669899 Eh
Sum of electronic and thermal Energies -1631.651749 Eh
Sum of electronic and thermal Enthalpies -1631.650805 Eh
Sum of electronic and thermal Free Energies -1631.716932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6221 5.8133 2.8023 6.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6589 -103.4567 -126.7455 -10.0778 6.8404 -10.6197

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