GENERAL INFO

Title: 000172994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 5 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: -1581.22627202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8754 2.2393 4.5118 7.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5012 -158.1379 -170.8095 2.2940 -7.7365 -0.0819

JOB |

Energies

Energy Value Units
SCF Done: -1581.22621494 Eh
Zero-point correction 0.375873 Eh
Thermal correction to Energy 0.402089 Eh
Thermal correction to Enthalpy 0.403033 Eh
Thermal correction to Gibbs Free Energy 0.316762 Eh
Sum of electronic and zero-point Energies -1580.850342 Eh
Sum of electronic and thermal Energies -1580.824126 Eh
Sum of electronic and thermal Enthalpies -1580.823182 Eh
Sum of electronic and thermal Free Energies -1580.909452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0732 -2.1533 4.3312 7.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8294 -168.1939 -163.2983 4.7318 -0.2376 6.0613

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