GENERAL INFO

Title: 000194564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 4 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: -1788.68237126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 -4.3847 -0.2295 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5856 -158.4786 -155.6247 -8.2336 6.7523 7.6101

JOB |

Energies

Energy Value Units
SCF Done: -1788.68246191 Eh
Zero-point correction 0.334099 Eh
Thermal correction to Energy 0.357826 Eh
Thermal correction to Enthalpy 0.358770 Eh
Thermal correction to Gibbs Free Energy 0.282403 Eh
Sum of electronic and zero-point Energies -1788.348363 Eh
Sum of electronic and thermal Energies -1788.324636 Eh
Sum of electronic and thermal Enthalpies -1788.323691 Eh
Sum of electronic and thermal Free Energies -1788.400059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 4.4311 -0.3848 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0935 -157.0603 -157.1900 7.6121 -8.2502 7.2236

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