GENERAL INFO

Title: 000284336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3S
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: -1180.43272400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3965 -3.0828 2.0752 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2213 -117.3668 -118.7988 7.3262 -3.9727 9.8160

JOB |

Energies

Energy Value Units
SCF Done: -1180.43273117 Eh
Zero-point correction 0.230648 Eh
Thermal correction to Energy 0.247677 Eh
Thermal correction to Enthalpy 0.248621 Eh
Thermal correction to Gibbs Free Energy 0.182801 Eh
Sum of electronic and zero-point Energies -1180.202083 Eh
Sum of electronic and thermal Energies -1180.185054 Eh
Sum of electronic and thermal Enthalpies -1180.184110 Eh
Sum of electronic and thermal Free Energies -1180.249930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6163 -3.0909 -1.8954 3.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3967 -119.1369 -117.7687 -5.1613 -2.0251 -9.9606

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