GENERAL INFO

Title: 000108325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4 O 3 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: -2085.82816887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5377 2.1119 1.1021 2.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8231 -143.0484 -136.9495 -20.0845 7.2089 2.6265

JOB |

Energies

Energy Value Units
SCF Done: -2085.82813933 Eh
Zero-point correction 0.186035 Eh
Thermal correction to Energy 0.206953 Eh
Thermal correction to Enthalpy 0.207897 Eh
Thermal correction to Gibbs Free Energy 0.133033 Eh
Sum of electronic and zero-point Energies -2085.642104 Eh
Sum of electronic and thermal Energies -2085.621186 Eh
Sum of electronic and thermal Enthalpies -2085.620242 Eh
Sum of electronic and thermal Free Energies -2085.695106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7188 2.2164 -0.7309 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3897 -138.2893 -141.4194 -9.3217 18.9603 4.1258

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