GENERAL INFO

Title: 000186064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 10 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: -1940.89634554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8933 2.5957 -1.6981 3.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5813 -190.5603 -193.6679 -14.7707 2.8780 -1.0872

JOB |

Energies

Energy Value Units
SCF Done: -1940.89627281 Eh
Zero-point correction 0.404734 Eh
Thermal correction to Energy 0.437973 Eh
Thermal correction to Enthalpy 0.438917 Eh
Thermal correction to Gibbs Free Energy 0.333671 Eh
Sum of electronic and zero-point Energies -1940.491539 Eh
Sum of electronic and thermal Energies -1940.458300 Eh
Sum of electronic and thermal Enthalpies -1940.457356 Eh
Sum of electronic and thermal Free Energies -1940.562602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4153 -2.1427 0.0665 3.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7536 -175.4699 -193.8131 -20.9090 3.0957 -4.3091

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