GENERAL INFO

Title: 000268653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164254
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: -1183.94819245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4410 -3.4680 1.2329 3.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9774 -119.5120 -121.0596 3.6752 -2.4814 1.7710

JOB |

Energies

Energy Value Units
SCF Done: -1183.94817001 Eh
Zero-point correction 0.288663 Eh
Thermal correction to Energy 0.305992 Eh
Thermal correction to Enthalpy 0.306936 Eh
Thermal correction to Gibbs Free Energy 0.241867 Eh
Sum of electronic and zero-point Energies -1183.659507 Eh
Sum of electronic and thermal Energies -1183.642178 Eh
Sum of electronic and thermal Enthalpies -1183.641234 Eh
Sum of electronic and thermal Free Energies -1183.706303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3364 3.3852 1.4734 3.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7110 -118.7228 -121.6873 3.1777 1.0178 -1.9533

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