GENERAL INFO

Title: 000114272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 N 1 O 2 S 3
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: -2283.13364075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9779 4.0359 -0.2713 6.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4332 -183.5348 -187.2402 1.6920 3.2908 -1.0890

JOB |

Energies

Energy Value Units
SCF Done: -2283.13361844 Eh
Zero-point correction 0.313580 Eh
Thermal correction to Energy 0.338221 Eh
Thermal correction to Enthalpy 0.339165 Eh
Thermal correction to Gibbs Free Energy 0.257145 Eh
Sum of electronic and zero-point Energies -2282.820038 Eh
Sum of electronic and thermal Energies -2282.795398 Eh
Sum of electronic and thermal Enthalpies -2282.794454 Eh
Sum of electronic and thermal Free Energies -2282.876474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5604 3.0757 0.8787 6.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7069 -183.0047 -186.5243 -3.6804 0.4880 2.4214

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