GENERAL INFO

Title: 000112595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 Cl 2 N 2 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2730.92414980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8581 -4.9962 -2.2628 5.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8235 -161.3430 -222.2440 -11.9793 6.2367 -18.6989

JOB |

Energies

Energy Value Units
SCF Done: -2730.92418668 Eh
Zero-point correction 0.447278 Eh
Thermal correction to Energy 0.481566 Eh
Thermal correction to Enthalpy 0.482510 Eh
Thermal correction to Gibbs Free Energy 0.377693 Eh
Sum of electronic and zero-point Energies -2730.476908 Eh
Sum of electronic and thermal Energies -2730.442620 Eh
Sum of electronic and thermal Enthalpies -2730.441676 Eh
Sum of electronic and thermal Free Energies -2730.546494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2276 -6.1967 -3.2843 7.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1216 -154.5852 -224.8662 -13.3330 -0.2559 -10.3689

Report data Creative Commons License
This HTML file Creative Commons License