GENERAL INFO

Title: 000005029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 3 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: -1484.92187868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6104 2.6175 0.5909 5.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5362 -173.5546 -158.0565 15.8228 5.6617 -0.9039

JOB |

Energies

Energy Value Units
SCF Done: -1484.92183296 Eh
Zero-point correction 0.360799 Eh
Thermal correction to Energy 0.385947 Eh
Thermal correction to Enthalpy 0.386892 Eh
Thermal correction to Gibbs Free Energy 0.300692 Eh
Sum of electronic and zero-point Energies -1484.561034 Eh
Sum of electronic and thermal Energies -1484.535886 Eh
Sum of electronic and thermal Enthalpies -1484.534941 Eh
Sum of electronic and thermal Free Energies -1484.621141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8658 2.0928 0.6360 5.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6345 -169.2158 -157.3784 21.7135 11.1878 -0.6867

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