GENERAL INFO

Title: 000110314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 Cl 1 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2392.92509343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5299 -5.9634 3.4572 9.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2129 -209.7964 -231.8213 19.5303 -7.0906 9.6596

JOB |

Energies

Energy Value Units
SCF Done: -2392.92504352 Eh
Zero-point correction 0.373004 Eh
Thermal correction to Energy 0.404885 Eh
Thermal correction to Enthalpy 0.405830 Eh
Thermal correction to Gibbs Free Energy 0.305838 Eh
Sum of electronic and zero-point Energies -2392.552040 Eh
Sum of electronic and thermal Energies -2392.520158 Eh
Sum of electronic and thermal Enthalpies -2392.519214 Eh
Sum of electronic and thermal Free Energies -2392.619205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1852 -7.1312 1.0261 9.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7371 -225.3271 -214.5468 -24.2175 5.8724 -12.6396

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