GENERAL INFO

Title: 000187720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1375.54034972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7742 1.7066 -1.1106 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3846 -108.1571 -134.5975 -3.6039 -4.8520 7.7723

JOB |

Energies

Energy Value Units
SCF Done: -1375.54032639 Eh
Zero-point correction 0.334143 Eh
Thermal correction to Energy 0.355452 Eh
Thermal correction to Enthalpy 0.356396 Eh
Thermal correction to Gibbs Free Energy 0.280687 Eh
Sum of electronic and zero-point Energies -1375.206183 Eh
Sum of electronic and thermal Energies -1375.184875 Eh
Sum of electronic and thermal Enthalpies -1375.183931 Eh
Sum of electronic and thermal Free Energies -1375.259639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0331 -0.8000 -1.1874 1.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4022 -107.5129 -136.0979 -4.2868 2.9811 -5.0952

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