GENERAL INFO

Title: 000153335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 9 S 1
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: -1826.31956258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6571 0.9227 1.8034 4.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1843 -196.8053 -168.7431 -14.1257 15.9107 2.5668

JOB |

Energies

Energy Value Units
SCF Done: -1826.31950422 Eh
Zero-point correction 0.370590 Eh
Thermal correction to Energy 0.401012 Eh
Thermal correction to Enthalpy 0.401956 Eh
Thermal correction to Gibbs Free Energy 0.301978 Eh
Sum of electronic and zero-point Energies -1825.948914 Eh
Sum of electronic and thermal Energies -1825.918492 Eh
Sum of electronic and thermal Enthalpies -1825.917548 Eh
Sum of electronic and thermal Free Energies -1826.017527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5590 0.4835 -2.1377 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9017 -195.5608 -169.5132 18.9726 11.2391 3.5554

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