GENERAL INFO

Title: 000238622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145361
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: -1616.26722109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0072 -4.4023 0.2837 4.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5960 -136.3409 -143.2079 1.7152 -4.8287 3.3860

JOB |

Energies

Energy Value Units
SCF Done: -1616.26726049 Eh
Zero-point correction 0.225569 Eh
Thermal correction to Energy 0.243848 Eh
Thermal correction to Enthalpy 0.244792 Eh
Thermal correction to Gibbs Free Energy 0.177043 Eh
Sum of electronic and zero-point Energies -1616.041692 Eh
Sum of electronic and thermal Energies -1616.023412 Eh
Sum of electronic and thermal Enthalpies -1616.022468 Eh
Sum of electronic and thermal Free Energies -1616.090218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8848 -4.3983 0.5885 4.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6545 -138.0533 -141.4472 -1.8282 -4.8809 -4.8591

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