GENERAL INFO

Title: 000275266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2OS2
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: -2284.54138729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5156 -0.8113 -1.2104 2.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0178 -128.0722 -133.6172 -5.3031 -7.0738 -3.0186

JOB |

Energies

Energy Value Units
SCF Done: -2284.54141799 Eh
Zero-point correction 0.140415 Eh
Thermal correction to Energy 0.156518 Eh
Thermal correction to Enthalpy 0.157462 Eh
Thermal correction to Gibbs Free Energy 0.093261 Eh
Sum of electronic and zero-point Energies -2284.401003 Eh
Sum of electronic and thermal Energies -2284.384900 Eh
Sum of electronic and thermal Enthalpies -2284.383956 Eh
Sum of electronic and thermal Free Energies -2284.448157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4082 -1.5570 0.1128 2.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3348 -132.1554 -127.0223 10.7671 -0.6328 0.8160

Report data Creative Commons License
This HTML file Creative Commons License