GENERAL INFO

Title: 000265918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O2S
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: -1317.56784682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4145 -8.1274 -0.2935 8.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5205 -139.2931 -130.9783 -22.0541 0.0242 -4.1385

JOB |

Energies

Energy Value Units
SCF Done: -1317.56785827 Eh
Zero-point correction 0.354008 Eh
Thermal correction to Energy 0.378525 Eh
Thermal correction to Enthalpy 0.379470 Eh
Thermal correction to Gibbs Free Energy 0.296987 Eh
Sum of electronic and zero-point Energies -1317.213850 Eh
Sum of electronic and thermal Energies -1317.189333 Eh
Sum of electronic and thermal Enthalpies -1317.188389 Eh
Sum of electronic and thermal Free Energies -1317.270871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5114 8.0984 0.2813 8.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7223 -137.9563 -130.9634 21.2946 -0.1777 -3.7667

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