GENERAL INFO

Title: 000001403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/934
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: -1318.68275187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3797 -2.4608 -0.4877 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3797 -145.2712 -139.7658 -2.6063 -2.8416 1.2971

JOB |

Energies

Energy Value Units
SCF Done: -1318.68268687 Eh
Zero-point correction 0.365699 Eh
Thermal correction to Energy 0.387996 Eh
Thermal correction to Enthalpy 0.388940 Eh
Thermal correction to Gibbs Free Energy 0.314168 Eh
Sum of electronic and zero-point Energies -1318.316988 Eh
Sum of electronic and thermal Energies -1318.294691 Eh
Sum of electronic and thermal Enthalpies -1318.293747 Eh
Sum of electronic and thermal Free Energies -1318.368519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1396 2.5561 -0.5996 2.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3643 -144.4288 -139.3267 -3.7578 3.2680 -1.9066

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