GENERAL INFO

Title: 000289184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2OS
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: -1349.90337963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1724 1.6037 -0.1460 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1128 -79.8815 -91.5432 -9.5804 1.0110 -0.7697

JOB |

Energies

Energy Value Units
SCF Done: -1349.90337172 Eh
Zero-point correction 0.116667 Eh
Thermal correction to Energy 0.127698 Eh
Thermal correction to Enthalpy 0.128642 Eh
Thermal correction to Gibbs Free Energy 0.078044 Eh
Sum of electronic and zero-point Energies -1349.786705 Eh
Sum of electronic and thermal Energies -1349.775674 Eh
Sum of electronic and thermal Enthalpies -1349.774730 Eh
Sum of electronic and thermal Free Energies -1349.825328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2024 1.5881 0.0026 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9737 -79.0947 -91.5877 9.3051 0.0268 -0.0285

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