GENERAL INFO

Title: 000065039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38773
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: -1581.22581859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5843 -1.9508 2.1226 5.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3240 -156.8729 -169.0036 -8.9253 -3.2616 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -1581.22565946 Eh
Zero-point correction 0.375120 Eh
Thermal correction to Energy 0.400728 Eh
Thermal correction to Enthalpy 0.401672 Eh
Thermal correction to Gibbs Free Energy 0.317387 Eh
Sum of electronic and zero-point Energies -1580.850539 Eh
Sum of electronic and thermal Energies -1580.824931 Eh
Sum of electronic and thermal Enthalpies -1580.823987 Eh
Sum of electronic and thermal Free Energies -1580.908273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5381 0.5778 -2.8986 5.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4198 -162.3550 -164.8050 7.2629 -3.7695 -5.6714

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