GENERAL INFO

Title: 000243381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3S
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: -1351.04900323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1046 -1.1908 -0.8374 5.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3992 -134.8456 -137.3025 31.1962 22.8328 0.0871

JOB |

Energies

Energy Value Units
SCF Done: -1351.04898523 Eh
Zero-point correction 0.287379 Eh
Thermal correction to Energy 0.308661 Eh
Thermal correction to Enthalpy 0.309605 Eh
Thermal correction to Gibbs Free Energy 0.232210 Eh
Sum of electronic and zero-point Energies -1350.761606 Eh
Sum of electronic and thermal Energies -1350.740325 Eh
Sum of electronic and thermal Enthalpies -1350.739381 Eh
Sum of electronic and thermal Free Energies -1350.816775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1401 1.2439 0.4593 5.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6633 -132.2625 -137.0348 -38.6368 -1.8318 -2.8841

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