GENERAL INFO

Title: 000165278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103883
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: -1318.66156071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8514 1.5501 -1.7912 2.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4332 -132.8003 -139.0435 5.3040 6.3940 -5.6264

JOB |

Energies

Energy Value Units
SCF Done: -1318.66138791 Eh
Zero-point correction 0.370322 Eh
Thermal correction to Energy 0.389641 Eh
Thermal correction to Enthalpy 0.390585 Eh
Thermal correction to Gibbs Free Energy 0.320522 Eh
Sum of electronic and zero-point Energies -1318.291066 Eh
Sum of electronic and thermal Energies -1318.271747 Eh
Sum of electronic and thermal Enthalpies -1318.270803 Eh
Sum of electronic and thermal Free Energies -1318.340866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6146 -1.7390 1.7119 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9645 -131.3723 -139.4639 -1.8712 -7.3399 -4.6049

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