GENERAL INFO

Title: 000139145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1558.89536727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 1.0864 -0.0127 1.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5208 -115.4843 -139.0632 0.2169 9.9229 0.1341

JOB |

Energies

Energy Value Units
SCF Done: -1558.89537973 Eh
Zero-point correction 0.190575 Eh
Thermal correction to Energy 0.208026 Eh
Thermal correction to Enthalpy 0.208970 Eh
Thermal correction to Gibbs Free Energy 0.141751 Eh
Sum of electronic and zero-point Energies -1558.704805 Eh
Sum of electronic and thermal Energies -1558.687354 Eh
Sum of electronic and thermal Enthalpies -1558.686410 Eh
Sum of electronic and thermal Free Energies -1558.753628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -0.0472 1.0854 1.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2433 -139.2591 -116.4039 -8.8999 -0.5128 -1.3576

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