GENERAL INFO

Title: 000043231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 3 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: -2949.38483579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6646 4.7892 -0.2064 4.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7067 -146.4878 -150.6325 8.1789 23.9132 5.6317

JOB |

Energies

Energy Value Units
SCF Done: -2949.38481617 Eh
Zero-point correction 0.164600 Eh
Thermal correction to Energy 0.187724 Eh
Thermal correction to Enthalpy 0.188668 Eh
Thermal correction to Gibbs Free Energy 0.110685 Eh
Sum of electronic and zero-point Energies -2949.220217 Eh
Sum of electronic and thermal Energies -2949.197093 Eh
Sum of electronic and thermal Enthalpies -2949.196148 Eh
Sum of electronic and thermal Free Energies -2949.274131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2292 -4.6938 -1.1539 4.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6010 -142.8374 -154.4984 12.8722 -21.4417 -5.5732

Report data Creative Commons License
This HTML file Creative Commons License