GENERAL INFO

Title: 000260864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2S
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: -1315.21747525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4359 -4.1487 0.1939 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5119 -80.8576 -92.4586 -15.0320 -0.9185 -5.6569

JOB |

Energies

Energy Value Units
SCF Done: -1315.21746138 Eh
Zero-point correction 0.161258 Eh
Thermal correction to Energy 0.173063 Eh
Thermal correction to Enthalpy 0.174007 Eh
Thermal correction to Gibbs Free Energy 0.121460 Eh
Sum of electronic and zero-point Energies -1315.056203 Eh
Sum of electronic and thermal Energies -1315.044398 Eh
Sum of electronic and thermal Enthalpies -1315.043454 Eh
Sum of electronic and thermal Free Energies -1315.096001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0604 4.1180 0.6908 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9314 -76.5172 -94.1205 11.7019 4.2848 -1.8962

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