GENERAL INFO

Title: 000150379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -1596.63171039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1175 0.0979 2.8135 6.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9817 -169.5183 -165.7354 12.7018 -13.4161 -1.7096

JOB |

Energies

Energy Value Units
SCF Done: -1596.63168970 Eh
Zero-point correction 0.331932 Eh
Thermal correction to Energy 0.357202 Eh
Thermal correction to Enthalpy 0.358146 Eh
Thermal correction to Gibbs Free Energy 0.273709 Eh
Sum of electronic and zero-point Energies -1596.299757 Eh
Sum of electronic and thermal Energies -1596.274488 Eh
Sum of electronic and thermal Enthalpies -1596.273543 Eh
Sum of electronic and thermal Free Energies -1596.357981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9698 1.4408 -2.7628 6.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5589 -167.5294 -165.7771 -2.7748 -13.3566 3.7080

Report data Creative Commons License
This HTML file Creative Commons License