GENERAL INFO

Title: 000241732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146978
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: -1183.79338291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7343 -5.2873 1.6534 5.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0969 -118.5245 -122.3562 12.3527 -2.9551 7.9246

JOB |

Energies

Energy Value Units
SCF Done: -1183.79330368 Eh
Zero-point correction 0.281319 Eh
Thermal correction to Energy 0.300749 Eh
Thermal correction to Enthalpy 0.301693 Eh
Thermal correction to Gibbs Free Energy 0.230509 Eh
Sum of electronic and zero-point Energies -1183.511985 Eh
Sum of electronic and thermal Energies -1183.492555 Eh
Sum of electronic and thermal Enthalpies -1183.491611 Eh
Sum of electronic and thermal Free Energies -1183.562795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2285 4.6777 -3.2108 5.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8874 -115.6934 -126.9604 -9.0399 6.5034 5.8703

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