GENERAL INFO

Title: 000275693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO2S2
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: -1732.86490108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5254 -3.9904 3.1759 5.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4119 -184.6247 -148.4270 1.3179 2.6122 -11.3169

JOB |

Energies

Energy Value Units
SCF Done: -1732.86476196 Eh
Zero-point correction 0.287853 Eh
Thermal correction to Energy 0.309609 Eh
Thermal correction to Enthalpy 0.310553 Eh
Thermal correction to Gibbs Free Energy 0.230201 Eh
Sum of electronic and zero-point Energies -1732.576909 Eh
Sum of electronic and thermal Energies -1732.555153 Eh
Sum of electronic and thermal Enthalpies -1732.554209 Eh
Sum of electronic and thermal Free Energies -1732.634561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0001 -3.7233 2.9006 5.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3954 -177.8429 -149.1580 16.1997 7.0104 -12.2700

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