GENERAL INFO

Title: 000282866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O6S
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: -1710.20924520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2853 2.3264 2.1862 11.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2865 -192.5859 -193.7915 8.1226 16.0207 -10.0023

JOB |

Energies

Energy Value Units
SCF Done: -1710.20921314 Eh
Zero-point correction 0.372319 Eh
Thermal correction to Energy 0.399905 Eh
Thermal correction to Enthalpy 0.400849 Eh
Thermal correction to Gibbs Free Energy 0.309679 Eh
Sum of electronic and zero-point Energies -1709.836894 Eh
Sum of electronic and thermal Energies -1709.809308 Eh
Sum of electronic and thermal Enthalpies -1709.808364 Eh
Sum of electronic and thermal Free Energies -1709.899534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2261 2.9166 -1.7352 11.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1889 -191.4713 -193.4945 16.9535 -6.7319 10.3701

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