GENERAL INFO

Title: 000005433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 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: -2213.80854934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4755 -8.4806 -1.4206 9.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3264 -139.4841 -145.8828 2.5191 -26.9799 2.0425

JOB |

Energies

Energy Value Units
SCF Done: -2213.80855592 Eh
Zero-point correction 0.259520 Eh
Thermal correction to Energy 0.283038 Eh
Thermal correction to Enthalpy 0.283982 Eh
Thermal correction to Gibbs Free Energy 0.201710 Eh
Sum of electronic and zero-point Energies -2213.549035 Eh
Sum of electronic and thermal Energies -2213.525518 Eh
Sum of electronic and thermal Enthalpies -2213.524574 Eh
Sum of electronic and thermal Free Energies -2213.606846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9849 7.7680 4.2122 9.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5964 -138.9475 -145.8970 -6.5935 28.1023 3.6703

Report data Creative Commons License
This HTML file Creative Commons License