GENERAL INFO

Title: 000262999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2S
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: -1183.79289765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3769 4.9162 -1.2474 5.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5255 -126.6952 -123.1246 -9.4496 2.2391 5.9226

JOB |

Energies

Energy Value Units
SCF Done: -1183.79287334 Eh
Zero-point correction 0.281902 Eh
Thermal correction to Energy 0.301877 Eh
Thermal correction to Enthalpy 0.302821 Eh
Thermal correction to Gibbs Free Energy 0.230992 Eh
Sum of electronic and zero-point Energies -1183.510972 Eh
Sum of electronic and thermal Energies -1183.490997 Eh
Sum of electronic and thermal Enthalpies -1183.490053 Eh
Sum of electronic and thermal Free Energies -1183.561882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8021 4.8460 -0.9415 5.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3102 -127.0392 -122.4293 -6.5292 1.3695 5.7709

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