GENERAL INFO

Title: 000004121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 3 O 4 S 2
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: -2529.26994010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2262 5.3593 6.2924 8.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8959 -162.6195 -150.7270 2.0011 -5.6640 -3.9298

JOB |

Energies

Energy Value Units
SCF Done: -2529.26990887 Eh
Zero-point correction 0.204179 Eh
Thermal correction to Energy 0.226125 Eh
Thermal correction to Enthalpy 0.227069 Eh
Thermal correction to Gibbs Free Energy 0.152908 Eh
Sum of electronic and zero-point Energies -2529.065730 Eh
Sum of electronic and thermal Energies -2529.043784 Eh
Sum of electronic and thermal Enthalpies -2529.042840 Eh
Sum of electronic and thermal Free Energies -2529.117001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2177 5.5945 6.0889 8.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3841 -164.2053 -150.7970 0.5877 -5.6408 -3.4934

Report data Creative Commons License
This HTML file Creative Commons License