GENERAL INFO

Title: 000073303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 O 6 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: -2050.51847201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7089 -9.7372 -3.9136 10.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5342 -177.3437 -172.8947 1.0420 17.1529 -6.4750

JOB |

Energies

Energy Value Units
SCF Done: -2050.51844315 Eh
Zero-point correction 0.392575 Eh
Thermal correction to Energy 0.423374 Eh
Thermal correction to Enthalpy 0.424318 Eh
Thermal correction to Gibbs Free Energy 0.325571 Eh
Sum of electronic and zero-point Energies -2050.125868 Eh
Sum of electronic and thermal Energies -2050.095069 Eh
Sum of electronic and thermal Enthalpies -2050.094125 Eh
Sum of electronic and thermal Free Energies -2050.192872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8842 -10.2096 -2.3704 10.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2338 -177.5592 -171.8290 0.0285 15.7530 -5.5343

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