GENERAL INFO

Title: 000132303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 4 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: -2130.01298621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3615 3.6635 -0.5406 5.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2806 -177.8378 -199.8242 -12.2168 -4.5646 -21.3860

JOB |

Energies

Energy Value Units
SCF Done: -2130.01296621 Eh
Zero-point correction 0.457546 Eh
Thermal correction to Energy 0.490257 Eh
Thermal correction to Enthalpy 0.491201 Eh
Thermal correction to Gibbs Free Energy 0.390326 Eh
Sum of electronic and zero-point Energies -2129.555420 Eh
Sum of electronic and thermal Energies -2129.522710 Eh
Sum of electronic and thermal Enthalpies -2129.521765 Eh
Sum of electronic and thermal Free Energies -2129.622641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7219 -1.6447 -0.0717 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9017 -173.3342 -204.7996 15.6094 -10.9683 11.9772

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