GENERAL INFO

Title: 000272502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171203
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: -1257.76451564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8427 -6.1659 -5.0963 8.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0406 -142.0886 -120.0020 17.4331 -17.4071 -1.3415

JOB |

Energies

Energy Value Units
SCF Done: -1257.76449878 Eh
Zero-point correction 0.265328 Eh
Thermal correction to Energy 0.283632 Eh
Thermal correction to Enthalpy 0.284576 Eh
Thermal correction to Gibbs Free Energy 0.216760 Eh
Sum of electronic and zero-point Energies -1257.499171 Eh
Sum of electronic and thermal Energies -1257.480867 Eh
Sum of electronic and thermal Enthalpies -1257.479923 Eh
Sum of electronic and thermal Free Energies -1257.547739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9527 6.2391 -4.9645 8.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0592 -140.8644 -120.1555 17.3487 17.6844 0.6086

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