GENERAL INFO

Title: 000003836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 Cl 1 N 2 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: -2120.83122264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3636 0.1274 -8.9745 9.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7313 -178.6117 -202.6306 -2.2663 -2.8675 -3.3980

JOB |

Energies

Energy Value Units
SCF Done: -2120.83102425 Eh
Zero-point correction 0.434111 Eh
Thermal correction to Energy 0.463886 Eh
Thermal correction to Enthalpy 0.464830 Eh
Thermal correction to Gibbs Free Energy 0.371458 Eh
Sum of electronic and zero-point Energies -2120.396913 Eh
Sum of electronic and thermal Energies -2120.367138 Eh
Sum of electronic and thermal Enthalpies -2120.366194 Eh
Sum of electronic and thermal Free Energies -2120.459567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1418 -0.3740 -9.0004 9.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0558 -179.3506 -202.7647 -5.3856 0.5554 2.5125

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