GENERAL INFO

Title: 000105931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 1 N 4 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: -2298.33604893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0356 -0.3138 2.0908 9.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2032 -193.3022 -208.0668 24.2355 17.5894 -5.8667

JOB |

Energies

Energy Value Units
SCF Done: -2298.33595990 Eh
Zero-point correction 0.329887 Eh
Thermal correction to Energy 0.359004 Eh
Thermal correction to Enthalpy 0.359949 Eh
Thermal correction to Gibbs Free Energy 0.266279 Eh
Sum of electronic and zero-point Energies -2298.006073 Eh
Sum of electronic and thermal Energies -2297.976956 Eh
Sum of electronic and thermal Enthalpies -2297.976011 Eh
Sum of electronic and thermal Free Energies -2298.069681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0027 0.4898 2.1957 9.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2499 -189.6440 -207.1844 18.2315 18.0776 -4.1310

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