GENERAL INFO

Title: 000286388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O4S2
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: -2053.56222264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -9.1317 0.0030 9.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9603 -187.7873 -195.5723 -0.0382 46.2207 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -2053.56213374 Eh
Zero-point correction 0.347151 Eh
Thermal correction to Energy 0.375450 Eh
Thermal correction to Enthalpy 0.376394 Eh
Thermal correction to Gibbs Free Energy 0.281172 Eh
Sum of electronic and zero-point Energies -2053.214982 Eh
Sum of electronic and thermal Energies -2053.186684 Eh
Sum of electronic and thermal Enthalpies -2053.185740 Eh
Sum of electronic and thermal Free Energies -2053.280962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.1181 9.1313 9.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5520 -191.9817 -186.2789 46.0260 0.5373 -0.0761

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