GENERAL INFO

Title: 000158870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 2 N 3 O 2 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: -1865.79520436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8676 2.6094 -0.0436 3.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7172 -117.7813 -106.7270 1.8207 1.6235 1.4046

JOB |

Energies

Energy Value Units
SCF Done: -1865.79520586 Eh
Zero-point correction 0.155127 Eh
Thermal correction to Energy 0.171480 Eh
Thermal correction to Enthalpy 0.172424 Eh
Thermal correction to Gibbs Free Energy 0.108251 Eh
Sum of electronic and zero-point Energies -1865.640079 Eh
Sum of electronic and thermal Energies -1865.623726 Eh
Sum of electronic and thermal Enthalpies -1865.622781 Eh
Sum of electronic and thermal Free Energies -1865.686955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7759 2.6940 -0.2658 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2603 -118.3382 -106.5565 -0.1187 1.4249 -0.3337

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