GENERAL INFO

Title: 000113040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 Cl 1 N 4 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: -2230.20400912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3276 1.0747 4.1967 4.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3516 -257.6777 -196.9957 25.1242 -15.2000 5.5837

JOB |

Energies

Energy Value Units
SCF Done: -2230.20390950 Eh
Zero-point correction 0.444304 Eh
Thermal correction to Energy 0.477204 Eh
Thermal correction to Enthalpy 0.478149 Eh
Thermal correction to Gibbs Free Energy 0.371346 Eh
Sum of electronic and zero-point Energies -2229.759606 Eh
Sum of electronic and thermal Energies -2229.726705 Eh
Sum of electronic and thermal Enthalpies -2229.725761 Eh
Sum of electronic and thermal Free Energies -2229.832564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5351 -3.0316 2.9269 4.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8380 -236.6772 -204.5485 23.1399 25.2859 -24.7411

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