GENERAL INFO

Title: 000186362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -1376.42699089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7494 3.4745 -0.7052 3.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5032 -161.5756 -150.2547 4.7345 1.1912 17.9678

JOB |

Energies

Energy Value Units
SCF Done: -1376.42687904 Eh
Zero-point correction 0.352044 Eh
Thermal correction to Energy 0.370773 Eh
Thermal correction to Enthalpy 0.371717 Eh
Thermal correction to Gibbs Free Energy 0.304920 Eh
Sum of electronic and zero-point Energies -1376.074835 Eh
Sum of electronic and thermal Energies -1376.056106 Eh
Sum of electronic and thermal Enthalpies -1376.055162 Eh
Sum of electronic and thermal Free Energies -1376.121959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6372 0.7143 2.8569 3.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1822 -146.5509 -162.0914 2.9056 4.9004 -16.3240

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