GENERAL INFO

Title: 000152887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 4 S 1
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: -1388.33090490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4293 0.0005 -5.3032 6.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5513 -142.2730 -129.1878 -0.0013 14.6730 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1388.33090254 Eh
Zero-point correction 0.291404 Eh
Thermal correction to Energy 0.311755 Eh
Thermal correction to Enthalpy 0.312699 Eh
Thermal correction to Gibbs Free Energy 0.239718 Eh
Sum of electronic and zero-point Energies -1388.039499 Eh
Sum of electronic and thermal Energies -1388.019148 Eh
Sum of electronic and thermal Enthalpies -1388.018204 Eh
Sum of electronic and thermal Free Energies -1388.091185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5372 0.0003 -5.2320 6.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2194 -142.2733 -129.5478 0.0002 15.7269 0.0000

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