GENERAL INFO

Title: 000250909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl2N3S
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: -1751.34391242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2868 3.5309 -0.4740 4.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9698 -89.3089 -97.4925 -2.2494 -0.3961 -1.1723

JOB |

Energies

Energy Value Units
SCF Done: -1751.34390587 Eh
Zero-point correction 0.111795 Eh
Thermal correction to Energy 0.123998 Eh
Thermal correction to Enthalpy 0.124943 Eh
Thermal correction to Gibbs Free Energy 0.071753 Eh
Sum of electronic and zero-point Energies -1751.232111 Eh
Sum of electronic and thermal Energies -1751.219908 Eh
Sum of electronic and thermal Enthalpies -1751.218963 Eh
Sum of electronic and thermal Free Energies -1751.272153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3100 3.5476 -0.0020 4.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7844 -89.8208 -97.5651 2.2829 -0.0048 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License