GENERAL INFO

Title: 000036305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 2 N 3 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: -1714.49406081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9216 -0.3631 2.9880 4.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4626 -98.0399 -90.2149 -1.1513 -5.9042 3.6745

JOB |

Energies

Energy Value Units
SCF Done: -1714.49406238 Eh
Zero-point correction 0.128183 Eh
Thermal correction to Energy 0.141122 Eh
Thermal correction to Enthalpy 0.142066 Eh
Thermal correction to Gibbs Free Energy 0.085291 Eh
Sum of electronic and zero-point Energies -1714.365880 Eh
Sum of electronic and thermal Energies -1714.352940 Eh
Sum of electronic and thermal Enthalpies -1714.351996 Eh
Sum of electronic and thermal Free Energies -1714.408772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9023 -0.5070 2.9859 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8034 -98.2898 -88.2358 -1.1800 -4.7846 2.8943

Report data Creative Commons License
This HTML file Creative Commons License