GENERAL INFO

Title: 000285274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2S
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: -1277.12186142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6815 -4.2981 -0.0556 4.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7178 -88.6408 -81.3728 9.8208 -1.7508 0.5139

JOB |

Energies

Energy Value Units
SCF Done: -1277.12187229 Eh
Zero-point correction 0.156810 Eh
Thermal correction to Energy 0.168928 Eh
Thermal correction to Enthalpy 0.169872 Eh
Thermal correction to Gibbs Free Energy 0.117632 Eh
Sum of electronic and zero-point Energies -1276.965062 Eh
Sum of electronic and thermal Energies -1276.952944 Eh
Sum of electronic and thermal Enthalpies -1276.952000 Eh
Sum of electronic and thermal Free Energies -1277.004241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4260 3.7904 2.2131 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4250 -84.2218 -83.6607 8.2099 6.9721 -2.7125

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