GENERAL INFO

Title: 000253145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2S
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: -1274.71021658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4672 -2.5715 -0.2735 4.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8006 -81.7203 -86.2524 -5.7041 -0.6618 0.4533

JOB |

Energies

Energy Value Units
SCF Done: -1274.71022520 Eh
Zero-point correction 0.111108 Eh
Thermal correction to Energy 0.121095 Eh
Thermal correction to Enthalpy 0.122040 Eh
Thermal correction to Gibbs Free Energy 0.073834 Eh
Sum of electronic and zero-point Energies -1274.599117 Eh
Sum of electronic and thermal Energies -1274.589130 Eh
Sum of electronic and thermal Enthalpies -1274.588186 Eh
Sum of electronic and thermal Free Energies -1274.636391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3415 -2.7463 -0.0092 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1772 -83.0401 -86.2972 -4.3138 0.0063 -0.0467

Report data Creative Commons License
This HTML file Creative Commons License