GENERAL INFO

Title: 000122147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 4 S 3
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: -2032.88732422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0729 5.4313 -0.6389 8.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4946 -166.1871 -148.5719 7.8558 -18.9848 -16.0280

JOB |

Energies

Energy Value Units
SCF Done: -2032.88731320 Eh
Zero-point correction 0.285290 Eh
Thermal correction to Energy 0.308926 Eh
Thermal correction to Enthalpy 0.309870 Eh
Thermal correction to Gibbs Free Energy 0.229038 Eh
Sum of electronic and zero-point Energies -2032.602023 Eh
Sum of electronic and thermal Energies -2032.578388 Eh
Sum of electronic and thermal Enthalpies -2032.577443 Eh
Sum of electronic and thermal Free Energies -2032.658275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5550 -5.9081 1.0130 8.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4834 -168.7591 -146.2981 -2.2743 20.8794 -12.4746

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