GENERAL INFO

Title: 000158006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 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: -1261.01796779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 -2.3443 0.1620 2.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4047 -125.3870 -143.4559 0.9081 4.5567 2.6732

JOB |

Energies

Energy Value Units
SCF Done: -1261.01792509 Eh
Zero-point correction 0.305043 Eh
Thermal correction to Energy 0.325104 Eh
Thermal correction to Enthalpy 0.326048 Eh
Thermal correction to Gibbs Free Energy 0.254058 Eh
Sum of electronic and zero-point Energies -1260.712883 Eh
Sum of electronic and thermal Energies -1260.692821 Eh
Sum of electronic and thermal Enthalpies -1260.691877 Eh
Sum of electronic and thermal Free Energies -1260.763867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4733 2.2811 0.3632 2.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5831 -126.3596 -143.6324 -2.5719 -4.7164 -0.2894

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