GENERAL INFO

Title: 000221223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129817
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: -1352.27259844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2813 -7.5226 3.3879 8.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2174 -118.9068 -143.3764 -22.0158 7.8206 9.2075

JOB |

Energies

Energy Value Units
SCF Done: -1352.27259612 Eh
Zero-point correction 0.311404 Eh
Thermal correction to Energy 0.332869 Eh
Thermal correction to Enthalpy 0.333813 Eh
Thermal correction to Gibbs Free Energy 0.259439 Eh
Sum of electronic and zero-point Energies -1351.961192 Eh
Sum of electronic and thermal Energies -1351.939727 Eh
Sum of electronic and thermal Enthalpies -1351.938783 Eh
Sum of electronic and thermal Free Energies -1352.013157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2811 7.4784 -3.4844 8.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3886 -117.0423 -143.8175 21.5928 -7.7158 8.7258

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