GENERAL INFO

Title: 000028156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 1 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: -1318.65559880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 -1.5374 -0.3454 1.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5877 -129.7815 -136.8432 0.3610 -0.7281 4.5059

JOB |

Energies

Energy Value Units
SCF Done: -1318.65553110 Eh
Zero-point correction 0.368539 Eh
Thermal correction to Energy 0.389138 Eh
Thermal correction to Enthalpy 0.390082 Eh
Thermal correction to Gibbs Free Energy 0.319627 Eh
Sum of electronic and zero-point Energies -1318.286992 Eh
Sum of electronic and thermal Energies -1318.266393 Eh
Sum of electronic and thermal Enthalpies -1318.265449 Eh
Sum of electronic and thermal Free Energies -1318.335905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5187 0.1977 0.4638 1.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8848 -145.3103 -136.0182 -4.4981 -4.6477 2.1172

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