GENERAL INFO

Title: 000238458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S
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: -1313.12069789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1151 -5.4155 1.9980 7.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8518 -139.2364 -149.3856 2.8551 7.7389 -13.8025

JOB |

Energies

Energy Value Units
SCF Done: -1313.12067503 Eh
Zero-point correction 0.279583 Eh
Thermal correction to Energy 0.302165 Eh
Thermal correction to Enthalpy 0.303109 Eh
Thermal correction to Gibbs Free Energy 0.224079 Eh
Sum of electronic and zero-point Energies -1312.841092 Eh
Sum of electronic and thermal Energies -1312.818510 Eh
Sum of electronic and thermal Enthalpies -1312.817566 Eh
Sum of electronic and thermal Free Energies -1312.896596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3788 -5.9998 -2.0769 7.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1364 -140.1022 -149.3380 -1.2910 9.0786 13.1288

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