GENERAL INFO

Title: 000002169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1582.19729009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0867 1.7243 -5.0137 6.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1356 -149.2957 -169.0302 0.3208 27.2993 0.5165

JOB |

Energies

Energy Value Units
SCF Done: -1582.19730298 Eh
Zero-point correction 0.394704 Eh
Thermal correction to Energy 0.423009 Eh
Thermal correction to Enthalpy 0.423953 Eh
Thermal correction to Gibbs Free Energy 0.331173 Eh
Sum of electronic and zero-point Energies -1581.802598 Eh
Sum of electronic and thermal Energies -1581.774294 Eh
Sum of electronic and thermal Enthalpies -1581.773350 Eh
Sum of electronic and thermal Free Energies -1581.866130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 2.0020 -4.5055 6.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0771 -149.8278 -162.8243 -0.9044 26.4068 1.9105

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