GENERAL INFO

Title: 000222091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O4S2
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: -1559.08070115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 -4.5545 0.0142 4.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3068 -113.2683 -131.2154 0.0085 -0.5699 -0.0492

JOB |

Energies

Energy Value Units
SCF Done: -1559.08075371 Eh
Zero-point correction 0.189582 Eh
Thermal correction to Energy 0.206333 Eh
Thermal correction to Enthalpy 0.207277 Eh
Thermal correction to Gibbs Free Energy 0.144873 Eh
Sum of electronic and zero-point Energies -1558.891172 Eh
Sum of electronic and thermal Energies -1558.874421 Eh
Sum of electronic and thermal Enthalpies -1558.873477 Eh
Sum of electronic and thermal Free Energies -1558.935881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 4.5542 -0.0011 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5193 -110.0674 -130.0018 -0.0014 -4.5347 -0.0014

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