GENERAL INFO

Title: 000148518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 5 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: -1861.22567400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0596 -4.5448 -3.0077 16.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4537 -133.9526 -155.8089 -14.5284 -0.3124 -1.8468

JOB |

Energies

Energy Value Units
SCF Done: -1861.22557409 Eh
Zero-point correction 0.283015 Eh
Thermal correction to Energy 0.309858 Eh
Thermal correction to Enthalpy 0.310802 Eh
Thermal correction to Gibbs Free Energy 0.221230 Eh
Sum of electronic and zero-point Energies -1860.942559 Eh
Sum of electronic and thermal Energies -1860.915716 Eh
Sum of electronic and thermal Enthalpies -1860.914772 Eh
Sum of electronic and thermal Free Energies -1861.004344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5475 -1.3201 -3.6146 16.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0288 -134.6587 -153.0439 -2.4527 2.4213 6.9787

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