GENERAL INFO

Title: 000285016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3S
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: -1257.81366108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5015 -2.8819 -0.8222 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8909 -115.1769 -128.1254 -13.8470 2.9946 -3.8746

JOB |

Energies

Energy Value Units
SCF Done: -1257.81364738 Eh
Zero-point correction 0.266990 Eh
Thermal correction to Energy 0.286175 Eh
Thermal correction to Enthalpy 0.287119 Eh
Thermal correction to Gibbs Free Energy 0.215448 Eh
Sum of electronic and zero-point Energies -1257.546658 Eh
Sum of electronic and thermal Energies -1257.527472 Eh
Sum of electronic and thermal Enthalpies -1257.526528 Eh
Sum of electronic and thermal Free Energies -1257.598200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6151 2.6615 -0.9314 5.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4983 -114.9281 -128.8116 -14.5639 -0.5589 3.0659

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