GENERAL INFO

Title: 000190031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1375.17393480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4856 4.3787 -2.0671 4.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2189 -150.9888 -150.3847 -1.2816 -4.0407 5.9996

JOB |

Energies

Energy Value Units
SCF Done: -1375.17390271 Eh
Zero-point correction 0.325462 Eh
Thermal correction to Energy 0.345995 Eh
Thermal correction to Enthalpy 0.346939 Eh
Thermal correction to Gibbs Free Energy 0.273553 Eh
Sum of electronic and zero-point Energies -1374.848441 Eh
Sum of electronic and thermal Energies -1374.827908 Eh
Sum of electronic and thermal Enthalpies -1374.826963 Eh
Sum of electronic and thermal Free Energies -1374.900350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0263 4.5946 1.6043 4.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0686 -150.7483 -149.3500 -1.4520 -4.0967 -5.0353

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