GENERAL INFO

Title: 000153253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 8 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: -1789.17877475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3713 -1.4245 2.5776 7.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5752 -190.7924 -176.7343 -23.4691 38.5172 6.5998

JOB |

Energies

Energy Value Units
SCF Done: -1789.17871313 Eh
Zero-point correction 0.373585 Eh
Thermal correction to Energy 0.403780 Eh
Thermal correction to Enthalpy 0.404724 Eh
Thermal correction to Gibbs Free Energy 0.305978 Eh
Sum of electronic and zero-point Energies -1788.805128 Eh
Sum of electronic and thermal Energies -1788.774933 Eh
Sum of electronic and thermal Enthalpies -1788.773989 Eh
Sum of electronic and thermal Free Energies -1788.872736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0692 -2.8038 -2.1367 7.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4388 -176.1480 -187.2920 24.5734 42.1093 1.8796

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