GENERAL INFO

Title: 000280451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5S
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: -1594.06313926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6875 -1.2756 -1.2514 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9094 -113.7149 -126.4446 9.8304 -3.5737 -4.8022

JOB |

Energies

Energy Value Units
SCF Done: -1594.06316659 Eh
Zero-point correction 0.208155 Eh
Thermal correction to Energy 0.224553 Eh
Thermal correction to Enthalpy 0.225497 Eh
Thermal correction to Gibbs Free Energy 0.163250 Eh
Sum of electronic and zero-point Energies -1593.855012 Eh
Sum of electronic and thermal Energies -1593.838614 Eh
Sum of electronic and thermal Enthalpies -1593.837669 Eh
Sum of electronic and thermal Free Energies -1593.899917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6492 -1.2840 1.2930 2.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9941 -112.1163 -126.7991 -10.2044 -2.6322 4.2488

Report data Creative Commons License
This HTML file Creative Commons License