GENERAL INFO

Title: 000122624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 3 S 2
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: -1712.37226289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0323 3.9180 0.5251 5.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8437 -147.0540 -143.6663 5.6055 -4.1544 -10.9488

JOB |

Energies

Energy Value Units
SCF Done: -1712.37214931 Eh
Zero-point correction 0.311788 Eh
Thermal correction to Energy 0.332305 Eh
Thermal correction to Enthalpy 0.333250 Eh
Thermal correction to Gibbs Free Energy 0.257917 Eh
Sum of electronic and zero-point Energies -1712.060361 Eh
Sum of electronic and thermal Energies -1712.039844 Eh
Sum of electronic and thermal Enthalpies -1712.038900 Eh
Sum of electronic and thermal Free Energies -1712.114232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5492 -5.4031 0.5344 5.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7899 -150.8310 -143.6414 -0.7359 9.0506 8.2622

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