GENERAL INFO

Title: 000282864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O6S
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: -1709.01714743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9354 -0.8279 -3.3337 8.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5955 -183.9083 -192.1655 -3.2513 -13.8776 -7.5289

JOB |

Energies

Energy Value Units
SCF Done: -1709.01716370 Eh
Zero-point correction 0.352568 Eh
Thermal correction to Energy 0.378446 Eh
Thermal correction to Enthalpy 0.379391 Eh
Thermal correction to Gibbs Free Energy 0.291398 Eh
Sum of electronic and zero-point Energies -1708.664596 Eh
Sum of electronic and thermal Energies -1708.638717 Eh
Sum of electronic and thermal Enthalpies -1708.637773 Eh
Sum of electronic and thermal Free Energies -1708.725765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8224 3.5743 -0.8932 8.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7863 -195.0434 -180.1114 -14.1437 0.3919 -4.7671

Report data Creative Commons License
This HTML file Creative Commons License