GENERAL INFO

Title: 000086830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Cl 2 N 3 O 4 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: -2711.09048391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7263 1.9595 0.5756 5.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6071 -184.5479 -216.0064 2.7088 0.8962 7.9479

JOB |

Energies

Energy Value Units
SCF Done: -2711.09053120 Eh
Zero-point correction 0.460018 Eh
Thermal correction to Energy 0.494466 Eh
Thermal correction to Enthalpy 0.495410 Eh
Thermal correction to Gibbs Free Energy 0.389695 Eh
Sum of electronic and zero-point Energies -2710.630513 Eh
Sum of electronic and thermal Energies -2710.596065 Eh
Sum of electronic and thermal Enthalpies -2710.595121 Eh
Sum of electronic and thermal Free Energies -2710.700836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0606 -0.1476 -0.3213 7.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9500 -173.3321 -216.9938 25.1526 -5.3659 2.7151

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