GENERAL INFO

Title: 000047901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Cl 1 N 5 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: -2091.32369487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5702 0.0962 0.0098 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0146 -190.7967 -187.0555 1.3418 7.1601 -2.3009

JOB |

Energies

Energy Value Units
SCF Done: -2091.32359146 Eh
Zero-point correction 0.340137 Eh
Thermal correction to Energy 0.366289 Eh
Thermal correction to Enthalpy 0.367233 Eh
Thermal correction to Gibbs Free Energy 0.279531 Eh
Sum of electronic and zero-point Energies -2090.983455 Eh
Sum of electronic and thermal Energies -2090.957303 Eh
Sum of electronic and thermal Enthalpies -2090.956359 Eh
Sum of electronic and thermal Free Energies -2091.044061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5694 0.1066 -0.0307 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1167 -191.0594 -187.0695 -1.8494 -6.1093 2.8996

Report data Creative Commons License
This HTML file Creative Commons License