GENERAL INFO

Title: 000124888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 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: -1916.85898209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9349 1.4884 6.6081 9.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6640 -178.6778 -153.2593 -20.3463 10.0318 1.0879

JOB |

Energies

Energy Value Units
SCF Done: -1916.85894021 Eh
Zero-point correction 0.320691 Eh
Thermal correction to Energy 0.347226 Eh
Thermal correction to Enthalpy 0.348170 Eh
Thermal correction to Gibbs Free Energy 0.259872 Eh
Sum of electronic and zero-point Energies -1916.538249 Eh
Sum of electronic and thermal Energies -1916.511714 Eh
Sum of electronic and thermal Enthalpies -1916.510770 Eh
Sum of electronic and thermal Free Energies -1916.599068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6865 -4.0826 4.4414 9.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1535 -165.7504 -165.3286 -12.1149 -17.9198 -9.6639

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