GENERAL INFO

Title: 000022107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13907
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: -1318.68645811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8022 -3.5330 -0.7600 3.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6999 -143.9907 -141.3701 6.3588 0.1980 11.5777

JOB |

Energies

Energy Value Units
SCF Done: -1318.68634088 Eh
Zero-point correction 0.367691 Eh
Thermal correction to Energy 0.389599 Eh
Thermal correction to Enthalpy 0.390543 Eh
Thermal correction to Gibbs Free Energy 0.314043 Eh
Sum of electronic and zero-point Energies -1318.318650 Eh
Sum of electronic and thermal Energies -1318.296742 Eh
Sum of electronic and thermal Enthalpies -1318.295797 Eh
Sum of electronic and thermal Free Energies -1318.372297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9251 3.5305 -0.6070 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9112 -135.5443 -149.7305 -5.8803 3.1409 9.0299

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