GENERAL INFO

Title: 000206352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124085
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: -1259.90487119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1622 -1.4880 -0.6742 1.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1868 -83.7171 -90.8316 0.9475 1.5113 0.5064

JOB |

Energies

Energy Value Units
SCF Done: -1259.90489815 Eh
Zero-point correction 0.146412 Eh
Thermal correction to Energy 0.157186 Eh
Thermal correction to Enthalpy 0.158130 Eh
Thermal correction to Gibbs Free Energy 0.108169 Eh
Sum of electronic and zero-point Energies -1259.758486 Eh
Sum of electronic and thermal Energies -1259.747712 Eh
Sum of electronic and thermal Enthalpies -1259.746768 Eh
Sum of electronic and thermal Free Energies -1259.796729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4418 -1.5347 0.3817 1.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8146 -83.8015 -88.5830 6.1980 1.8624 -3.1009

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