GENERAL INFO

Title: 000267406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3OS
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: -1560.96311636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6855 -5.4133 2.8988 8.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4671 -130.3842 -114.6431 -16.8144 -4.7107 6.5589

JOB |

Energies

Energy Value Units
SCF Done: -1560.96312760 Eh
Zero-point correction 0.218824 Eh
Thermal correction to Energy 0.236832 Eh
Thermal correction to Enthalpy 0.237776 Eh
Thermal correction to Gibbs Free Energy 0.169565 Eh
Sum of electronic and zero-point Energies -1560.744304 Eh
Sum of electronic and thermal Energies -1560.726296 Eh
Sum of electronic and thermal Enthalpies -1560.725351 Eh
Sum of electronic and thermal Free Energies -1560.793563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6464 -3.6634 4.9717 8.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3504 -120.9288 -124.7569 -18.0496 3.9115 11.3719

Report data Creative Commons License
This HTML file Creative Commons License