GENERAL INFO

Title: 000148615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 O 2 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: -1522.70394262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5519 -3.1637 1.3542 6.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8972 -144.9421 -158.0655 12.9735 -13.6495 5.0717

JOB |

Energies

Energy Value Units
SCF Done: -1522.70396007 Eh
Zero-point correction 0.350401 Eh
Thermal correction to Energy 0.375412 Eh
Thermal correction to Enthalpy 0.376357 Eh
Thermal correction to Gibbs Free Energy 0.293141 Eh
Sum of electronic and zero-point Energies -1522.353559 Eh
Sum of electronic and thermal Energies -1522.328548 Eh
Sum of electronic and thermal Enthalpies -1522.327604 Eh
Sum of electronic and thermal Free Energies -1522.410819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0027 1.8486 -1.7937 6.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4255 -143.2718 -159.5338 7.4696 15.4248 0.3977

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