GENERAL INFO

Title: 000233002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2S2
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: -1616.42776843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1252 -0.0048 1.5293 1.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7938 -118.1126 -139.5753 -0.2953 9.1636 0.1637

JOB |

Energies

Energy Value Units
SCF Done: -1616.42777919 Eh
Zero-point correction 0.230044 Eh
Thermal correction to Energy 0.246944 Eh
Thermal correction to Enthalpy 0.247888 Eh
Thermal correction to Gibbs Free Energy 0.184103 Eh
Sum of electronic and zero-point Energies -1616.197735 Eh
Sum of electronic and thermal Energies -1616.180835 Eh
Sum of electronic and thermal Enthalpies -1616.179891 Eh
Sum of electronic and thermal Free Energies -1616.243677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 0.0015 1.5186 1.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7541 -118.1060 -138.4772 0.0049 -8.6672 0.0063

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