GENERAL INFO

Title: 000193846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 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: -1862.00601952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0407 1.4380 -2.2859 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1522 -187.0416 -183.0043 -2.3582 9.3396 -5.1919

JOB |

Energies

Energy Value Units
SCF Done: -1862.00601296 Eh
Zero-point correction 0.404590 Eh
Thermal correction to Energy 0.435655 Eh
Thermal correction to Enthalpy 0.436599 Eh
Thermal correction to Gibbs Free Energy 0.337236 Eh
Sum of electronic and zero-point Energies -1861.601423 Eh
Sum of electronic and thermal Energies -1861.570358 Eh
Sum of electronic and thermal Enthalpies -1861.569414 Eh
Sum of electronic and thermal Free Energies -1861.668777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4122 2.0625 3.2074 4.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5742 -200.3795 -178.1035 -11.8818 -0.1024 3.8547

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