GENERAL INFO

Title: 000029884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21182
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: -1318.71917702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2835 3.5929 2.0007 4.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0859 -126.7530 -151.5945 -4.6543 -1.8935 -1.0695

JOB |

Energies

Energy Value Units
SCF Done: -1318.71917622 Eh
Zero-point correction 0.367577 Eh
Thermal correction to Energy 0.389998 Eh
Thermal correction to Enthalpy 0.390942 Eh
Thermal correction to Gibbs Free Energy 0.312489 Eh
Sum of electronic and zero-point Energies -1318.351599 Eh
Sum of electronic and thermal Energies -1318.329178 Eh
Sum of electronic and thermal Enthalpies -1318.328234 Eh
Sum of electronic and thermal Free Energies -1318.406687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2641 3.5183 2.1315 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2584 -125.8020 -151.9269 -3.8047 -1.6397 -0.1209

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