GENERAL INFO

Title: 000187618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -1414.67410942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2929 -4.4094 1.5465 4.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3017 -148.9384 -148.6698 9.4632 10.0945 12.0335

JOB |

Energies

Energy Value Units
SCF Done: -1414.67396324 Eh
Zero-point correction 0.376059 Eh
Thermal correction to Energy 0.400820 Eh
Thermal correction to Enthalpy 0.401764 Eh
Thermal correction to Gibbs Free Energy 0.318832 Eh
Sum of electronic and zero-point Energies -1414.297904 Eh
Sum of electronic and thermal Energies -1414.273143 Eh
Sum of electronic and thermal Enthalpies -1414.272199 Eh
Sum of electronic and thermal Free Energies -1414.355132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 1.6124 4.5159 4.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0299 -141.9209 -159.5821 11.5331 -0.3658 1.7173

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