GENERAL INFO

Title: 000255077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNS
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: -1300.35835313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1263 -1.1715 2.4310 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3048 -89.5218 -90.7817 2.5110 -1.7529 4.3094

JOB |

Energies

Energy Value Units
SCF Done: -1300.35839341 Eh
Zero-point correction 0.197639 Eh
Thermal correction to Energy 0.210118 Eh
Thermal correction to Enthalpy 0.211062 Eh
Thermal correction to Gibbs Free Energy 0.157737 Eh
Sum of electronic and zero-point Energies -1300.160754 Eh
Sum of electronic and thermal Energies -1300.148275 Eh
Sum of electronic and thermal Enthalpies -1300.147331 Eh
Sum of electronic and thermal Free Energies -1300.200656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0795 1.9529 1.9393 4.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6235 -91.6614 -87.8570 3.4628 1.5141 -3.5344

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