GENERAL INFO

Title: 000150209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Cl 1 N 5 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: -2284.36971640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 -2.9777 -1.7435 3.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8798 -222.6591 -195.0103 -5.3588 -4.8691 -9.1231

JOB |

Energies

Energy Value Units
SCF Done: -2284.36980569 Eh
Zero-point correction 0.438932 Eh
Thermal correction to Energy 0.472511 Eh
Thermal correction to Enthalpy 0.473455 Eh
Thermal correction to Gibbs Free Energy 0.370222 Eh
Sum of electronic and zero-point Energies -2283.930874 Eh
Sum of electronic and thermal Energies -2283.897295 Eh
Sum of electronic and thermal Enthalpies -2283.896351 Eh
Sum of electronic and thermal Free Energies -2283.999583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3831 3.4995 0.3264 3.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.5251 -227.4147 -193.0121 15.1574 3.2756 4.1876

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