GENERAL INFO

Title: 000225586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134496
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: -1183.77425178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0919 -2.9300 -3.1442 5.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0603 -119.0157 -123.1853 2.6501 -3.1906 -1.0242

JOB |

Energies

Energy Value Units
SCF Done: -1183.77413106 Eh
Zero-point correction 0.282947 Eh
Thermal correction to Energy 0.302414 Eh
Thermal correction to Enthalpy 0.303358 Eh
Thermal correction to Gibbs Free Energy 0.230122 Eh
Sum of electronic and zero-point Energies -1183.491184 Eh
Sum of electronic and thermal Energies -1183.471718 Eh
Sum of electronic and thermal Enthalpies -1183.470773 Eh
Sum of electronic and thermal Free Energies -1183.544009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0425 4.1332 -1.2980 5.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0491 -121.7672 -121.1224 -0.0578 1.6280 1.8006

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