GENERAL INFO

Title: 000095066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 4 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: -1538.73718376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9689 4.3402 2.8014 7.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8680 -108.5776 -116.5050 -12.6593 -5.7447 -1.9575

JOB |

Energies

Energy Value Units
SCF Done: -1538.73718130 Eh
Zero-point correction 0.190870 Eh
Thermal correction to Energy 0.205863 Eh
Thermal correction to Enthalpy 0.206807 Eh
Thermal correction to Gibbs Free Energy 0.145793 Eh
Sum of electronic and zero-point Energies -1538.546311 Eh
Sum of electronic and thermal Energies -1538.531319 Eh
Sum of electronic and thermal Enthalpies -1538.530374 Eh
Sum of electronic and thermal Free Energies -1538.591389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0900 -4.8964 -1.2239 7.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2929 -112.7954 -111.6358 -13.3913 -5.3745 3.2353

Report data Creative Commons License
This HTML file Creative Commons License