GENERAL INFO

Title: 000283723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2S
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: -1181.46589168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9772 -3.0257 -0.1098 8.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1887 -102.2740 -124.0836 -14.0589 -0.2072 2.5246

JOB |

Energies

Energy Value Units
SCF Done: -1181.46593567 Eh
Zero-point correction 0.240951 Eh
Thermal correction to Energy 0.258134 Eh
Thermal correction to Enthalpy 0.259078 Eh
Thermal correction to Gibbs Free Energy 0.194012 Eh
Sum of electronic and zero-point Energies -1181.224985 Eh
Sum of electronic and thermal Energies -1181.207802 Eh
Sum of electronic and thermal Enthalpies -1181.206858 Eh
Sum of electronic and thermal Free Energies -1181.271924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9596 3.0738 0.0049 8.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6707 -102.9283 -124.3252 14.0425 -0.0189 -0.1909

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