GENERAL INFO

Title: 000291484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O2S
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: -1559.56922304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1064 -5.9926 0.7160 10.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8293 -158.6274 -162.8151 0.4005 14.3721 6.5414

JOB |

Energies

Energy Value Units
SCF Done: -1559.56922022 Eh
Zero-point correction 0.336045 Eh
Thermal correction to Energy 0.359910 Eh
Thermal correction to Enthalpy 0.360854 Eh
Thermal correction to Gibbs Free Energy 0.279563 Eh
Sum of electronic and zero-point Energies -1559.233175 Eh
Sum of electronic and thermal Energies -1559.209310 Eh
Sum of electronic and thermal Enthalpies -1559.208366 Eh
Sum of electronic and thermal Free Energies -1559.289657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1486 5.9448 0.5610 10.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0397 -158.7851 -162.3588 1.6439 -13.7123 -6.2497

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