GENERAL INFO

Title: 000223687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN4S
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: -1308.00042511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3832 -2.0270 -0.0396 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2289 -86.6386 -84.2574 11.1236 0.6304 0.9466

JOB |

Energies

Energy Value Units
SCF Done: -1308.00041491 Eh
Zero-point correction 0.110716 Eh
Thermal correction to Energy 0.121387 Eh
Thermal correction to Enthalpy 0.122331 Eh
Thermal correction to Gibbs Free Energy 0.073108 Eh
Sum of electronic and zero-point Energies -1307.889699 Eh
Sum of electronic and thermal Energies -1307.879028 Eh
Sum of electronic and thermal Enthalpies -1307.878083 Eh
Sum of electronic and thermal Free Energies -1307.927307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1908 2.0542 0.0106 2.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7799 -80.1956 -84.3080 -11.5259 -0.0254 0.0212

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