GENERAL INFO

Title: 000208216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1863.70748885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4831 -0.1764 0.4638 6.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6989 -163.2724 -159.1423 2.2712 -30.0662 -2.1324

JOB |

Energies

Energy Value Units
SCF Done: -1863.70743586 Eh
Zero-point correction 0.335223 Eh
Thermal correction to Energy 0.362177 Eh
Thermal correction to Enthalpy 0.363121 Eh
Thermal correction to Gibbs Free Energy 0.269836 Eh
Sum of electronic and zero-point Energies -1863.372213 Eh
Sum of electronic and thermal Energies -1863.345259 Eh
Sum of electronic and thermal Enthalpies -1863.344315 Eh
Sum of electronic and thermal Free Energies -1863.437600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4844 -0.0643 0.4760 6.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8351 -164.2180 -158.1159 -10.8574 27.5627 -0.2921

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