GENERAL INFO

Title: 000072554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1902.89546785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8409 -3.9821 1.3124 11.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1364 -162.6252 -136.4849 -0.6729 13.7931 -16.1487

JOB |

Energies

Energy Value Units
SCF Done: -1902.89544978 Eh
Zero-point correction 0.353097 Eh
Thermal correction to Energy 0.379581 Eh
Thermal correction to Enthalpy 0.380525 Eh
Thermal correction to Gibbs Free Energy 0.292830 Eh
Sum of electronic and zero-point Energies -1902.542353 Eh
Sum of electronic and thermal Energies -1902.515869 Eh
Sum of electronic and thermal Enthalpies -1902.514925 Eh
Sum of electronic and thermal Free Energies -1902.602620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6958 3.5495 2.8485 11.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5387 -151.9489 -168.7604 16.1200 10.1486 2.7472

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