GENERAL INFO

Title: 000202677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 1 S 1
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: -1259.91446593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8165 0.0875 0.0470 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3208 -81.6568 -87.2975 1.3402 0.4008 -0.0424

JOB |

Energies

Energy Value Units
SCF Done: -1259.91447707 Eh
Zero-point correction 0.146576 Eh
Thermal correction to Energy 0.157331 Eh
Thermal correction to Enthalpy 0.158275 Eh
Thermal correction to Gibbs Free Energy 0.108466 Eh
Sum of electronic and zero-point Energies -1259.767901 Eh
Sum of electronic and thermal Energies -1259.757146 Eh
Sum of electronic and thermal Enthalpies -1259.756202 Eh
Sum of electronic and thermal Free Energies -1259.806011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8060 0.2260 0.1280 2.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6558 -81.5426 -87.1684 2.0836 0.7171 -0.6298

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