GENERAL INFO

Title: 000229205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3S
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: -1329.00234886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 -6.7316 -3.0041 7.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0600 -144.5724 -104.5804 -14.6506 -31.2302 0.1741

JOB |

Energies

Energy Value Units
SCF Done: -1329.00229491 Eh
Zero-point correction 0.268831 Eh
Thermal correction to Energy 0.289904 Eh
Thermal correction to Enthalpy 0.290848 Eh
Thermal correction to Gibbs Free Energy 0.214510 Eh
Sum of electronic and zero-point Energies -1328.733464 Eh
Sum of electronic and thermal Energies -1328.712391 Eh
Sum of electronic and thermal Enthalpies -1328.711447 Eh
Sum of electronic and thermal Free Energies -1328.787785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1745 6.2282 -3.8937 7.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0061 -122.9879 -134.0579 31.3720 -7.8842 9.3026

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