GENERAL INFO

Title: 000292044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl2N2O4S
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: -2381.80711392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1750 -0.9587 -0.1558 9.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9979 -175.3412 -168.1838 7.9626 -19.0084 1.2453

JOB |

Energies

Energy Value Units
SCF Done: -2381.80708396 Eh
Zero-point correction 0.254164 Eh
Thermal correction to Energy 0.279130 Eh
Thermal correction to Enthalpy 0.280074 Eh
Thermal correction to Gibbs Free Energy 0.196254 Eh
Sum of electronic and zero-point Energies -2381.552920 Eh
Sum of electronic and thermal Energies -2381.527954 Eh
Sum of electronic and thermal Enthalpies -2381.527010 Eh
Sum of electronic and thermal Free Energies -2381.610830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1840 -0.6763 -0.5683 9.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6354 -169.8961 -173.9206 10.8979 -18.9745 -3.3011

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