GENERAL INFO

Title: 000039400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26367
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: -1318.65213869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7944 0.7514 -0.0821 1.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4827 -124.1325 -139.6660 10.6992 -0.8184 -7.9447

JOB |

Energies

Energy Value Units
SCF Done: -1318.65216230 Eh
Zero-point correction 0.369299 Eh
Thermal correction to Energy 0.389730 Eh
Thermal correction to Enthalpy 0.390675 Eh
Thermal correction to Gibbs Free Energy 0.320163 Eh
Sum of electronic and zero-point Energies -1318.282864 Eh
Sum of electronic and thermal Energies -1318.262432 Eh
Sum of electronic and thermal Enthalpies -1318.261488 Eh
Sum of electronic and thermal Free Energies -1318.331999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0426 -0.3277 -0.0954 1.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8141 -147.4259 -138.9945 1.7573 -7.8783 -2.8965

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