GENERAL INFO

Title: 000192939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 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: -1372.80478477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2668 -4.5500 -0.6441 6.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2603 -145.7400 -147.8337 6.8502 -3.1468 5.2925

JOB |

Energies

Energy Value Units
SCF Done: -1372.80475458 Eh
Zero-point correction 0.279439 Eh
Thermal correction to Energy 0.299570 Eh
Thermal correction to Enthalpy 0.300514 Eh
Thermal correction to Gibbs Free Energy 0.228007 Eh
Sum of electronic and zero-point Energies -1372.525316 Eh
Sum of electronic and thermal Energies -1372.505185 Eh
Sum of electronic and thermal Enthalpies -1372.504240 Eh
Sum of electronic and thermal Free Energies -1372.576747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0044 3.5733 0.1972 6.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0853 -142.3008 -149.6402 0.1549 5.3842 -4.0100

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