GENERAL INFO

Title: 000148867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 O 3 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: -1597.82897129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2645 -1.2700 0.8469 4.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2150 -146.9452 -164.9184 33.9916 -15.3474 4.4736

JOB |

Energies

Energy Value Units
SCF Done: -1597.82893368 Eh
Zero-point correction 0.354418 Eh
Thermal correction to Energy 0.380482 Eh
Thermal correction to Enthalpy 0.381426 Eh
Thermal correction to Gibbs Free Energy 0.295601 Eh
Sum of electronic and zero-point Energies -1597.474516 Eh
Sum of electronic and thermal Energies -1597.448452 Eh
Sum of electronic and thermal Enthalpies -1597.447508 Eh
Sum of electronic and thermal Free Energies -1597.533333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4042 -0.4216 -0.9699 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5415 -138.0878 -165.6542 -13.4205 -18.6386 0.9785

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