GENERAL INFO

Title: 000290883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN3S
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: -1369.26272150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6174 3.0727 1.5358 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1577 -89.6474 -100.4597 -0.2787 10.4703 0.3703

JOB |

Energies

Energy Value Units
SCF Done: -1369.26271642 Eh
Zero-point correction 0.156300 Eh
Thermal correction to Energy 0.168878 Eh
Thermal correction to Enthalpy 0.169822 Eh
Thermal correction to Gibbs Free Energy 0.115062 Eh
Sum of electronic and zero-point Energies -1369.106416 Eh
Sum of electronic and thermal Energies -1369.093838 Eh
Sum of electronic and thermal Enthalpies -1369.092894 Eh
Sum of electronic and thermal Free Energies -1369.147654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5552 -3.1218 -1.5412 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5884 -90.6001 -99.4963 2.2227 -9.6152 0.1865

Report data Creative Commons License
This HTML file Creative Commons License