GENERAL INFO

Title: 000237527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144439
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: -1257.76779881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6444 -2.8257 -5.3193 7.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0284 -122.3599 -136.8185 -23.9784 2.4963 4.7049

JOB |

Energies

Energy Value Units
SCF Done: -1257.76779563 Eh
Zero-point correction 0.265956 Eh
Thermal correction to Energy 0.284835 Eh
Thermal correction to Enthalpy 0.285779 Eh
Thermal correction to Gibbs Free Energy 0.215368 Eh
Sum of electronic and zero-point Energies -1257.501840 Eh
Sum of electronic and thermal Energies -1257.482961 Eh
Sum of electronic and thermal Enthalpies -1257.482017 Eh
Sum of electronic and thermal Free Energies -1257.552428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6704 2.8759 -5.2744 7.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9765 -122.5626 -136.4114 -23.6738 -2.8301 -4.5230

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