GENERAL INFO

Title: 000224764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2S
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: -1314.00709652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9941 1.9751 -1.5542 3.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6499 -87.7983 -91.2111 4.1341 -3.8075 -5.8000

JOB |

Energies

Energy Value Units
SCF Done: -1314.00706697 Eh
Zero-point correction 0.140127 Eh
Thermal correction to Energy 0.151739 Eh
Thermal correction to Enthalpy 0.152684 Eh
Thermal correction to Gibbs Free Energy 0.101191 Eh
Sum of electronic and zero-point Energies -1313.866940 Eh
Sum of electronic and thermal Energies -1313.855327 Eh
Sum of electronic and thermal Enthalpies -1313.854383 Eh
Sum of electronic and thermal Free Energies -1313.905876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2283 -2.3079 0.0058 3.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3106 -82.3862 -95.5583 -4.2360 -0.0352 0.0130

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