GENERAL INFO

Title: 000186499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112526
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: -1414.67912671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7553 2.4990 -4.2976 6.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4959 -142.5444 -155.7821 -5.8205 4.9489 7.3166

JOB |

Energies

Energy Value Units
SCF Done: -1414.67904864 Eh
Zero-point correction 0.375164 Eh
Thermal correction to Energy 0.398631 Eh
Thermal correction to Enthalpy 0.399575 Eh
Thermal correction to Gibbs Free Energy 0.322100 Eh
Sum of electronic and zero-point Energies -1414.303885 Eh
Sum of electronic and thermal Energies -1414.280418 Eh
Sum of electronic and thermal Enthalpies -1414.279473 Eh
Sum of electronic and thermal Free Energies -1414.356949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2697 2.1888 -4.8303 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8080 -139.9616 -155.5223 -5.5645 7.5722 4.1631

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