GENERAL INFO

Title: 000290225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2S
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: -1236.68988671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2881 -0.1116 -0.0001 3.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8173 -83.6199 -78.9025 3.6544 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1236.68987508 Eh
Zero-point correction 0.105894 Eh
Thermal correction to Energy 0.115225 Eh
Thermal correction to Enthalpy 0.116169 Eh
Thermal correction to Gibbs Free Energy 0.070719 Eh
Sum of electronic and zero-point Energies -1236.583981 Eh
Sum of electronic and thermal Energies -1236.574650 Eh
Sum of electronic and thermal Enthalpies -1236.573706 Eh
Sum of electronic and thermal Free Energies -1236.619156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4130 -2.9715 -0.0001 3.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7332 -71.2984 -78.9023 3.1123 0.0000 -0.0002

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