GENERAL INFO

Title: 000206353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNS
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: -1259.91388722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2448 1.3587 0.2946 2.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4264 -84.0634 -87.5392 10.1545 1.3797 -0.6881

JOB |

Energies

Energy Value Units
SCF Done: -1259.91389272 Eh
Zero-point correction 0.146572 Eh
Thermal correction to Energy 0.157328 Eh
Thermal correction to Enthalpy 0.158273 Eh
Thermal correction to Gibbs Free Energy 0.108410 Eh
Sum of electronic and zero-point Energies -1259.767320 Eh
Sum of electronic and thermal Energies -1259.756564 Eh
Sum of electronic and thermal Enthalpies -1259.755620 Eh
Sum of electronic and thermal Free Energies -1259.805483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4553 0.9625 0.1265 2.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2375 -80.1934 -87.1630 -11.8804 0.6154 0.4399

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