GENERAL INFO

Title: 000286600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3S
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: -1352.39186151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6397 0.3999 -0.6082 0.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1069 -128.0120 -138.8575 -1.5208 -6.5339 0.5021

JOB |

Energies

Energy Value Units
SCF Done: -1352.39175948 Eh
Zero-point correction 0.309616 Eh
Thermal correction to Energy 0.331741 Eh
Thermal correction to Enthalpy 0.332685 Eh
Thermal correction to Gibbs Free Energy 0.253594 Eh
Sum of electronic and zero-point Energies -1352.082143 Eh
Sum of electronic and thermal Energies -1352.060019 Eh
Sum of electronic and thermal Enthalpies -1352.059075 Eh
Sum of electronic and thermal Free Energies -1352.138166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5995 0.5359 0.5395 0.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4252 -128.7136 -137.6557 -0.6859 -8.1284 -2.5010

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