GENERAL INFO

Title: 000096074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64616
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: -1538.73711538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2284 3.0775 2.4484 5.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3895 -108.1094 -115.5078 -17.8566 6.7204 1.7806

JOB |

Energies

Energy Value Units
SCF Done: -1538.73710382 Eh
Zero-point correction 0.190519 Eh
Thermal correction to Energy 0.205692 Eh
Thermal correction to Enthalpy 0.206636 Eh
Thermal correction to Gibbs Free Energy 0.144453 Eh
Sum of electronic and zero-point Energies -1538.546584 Eh
Sum of electronic and thermal Energies -1538.531412 Eh
Sum of electronic and thermal Enthalpies -1538.530468 Eh
Sum of electronic and thermal Free Energies -1538.592651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1456 2.0083 3.4593 5.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3567 -108.9958 -113.2804 -18.8889 -2.0990 2.4451

Report data Creative Commons License
This HTML file Creative Commons License