GENERAL INFO

Title: 000245745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3S
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: -1295.89200527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1367 -0.1043 -0.5237 5.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8393 -125.0635 -128.4311 -0.4203 1.3373 -3.9391

JOB |

Energies

Energy Value Units
SCF Done: -1295.89200727 Eh
Zero-point correction 0.270756 Eh
Thermal correction to Energy 0.291681 Eh
Thermal correction to Enthalpy 0.292625 Eh
Thermal correction to Gibbs Free Energy 0.216475 Eh
Sum of electronic and zero-point Energies -1295.621251 Eh
Sum of electronic and thermal Energies -1295.600327 Eh
Sum of electronic and thermal Enthalpies -1295.599383 Eh
Sum of electronic and thermal Free Energies -1295.675533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1335 0.3419 0.4535 5.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4450 -123.6659 -129.9064 1.3683 -0.2097 -2.9545

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