GENERAL INFO

Title: 000012000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1144.56018280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1183 -1.7391 0.8478 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6538 -55.8297 -69.9562 4.7322 -3.7259 1.5503

JOB |

Energies

Energy Value Units
SCF Done: -1144.56019343 Eh
Zero-point correction 0.103998 Eh
Thermal correction to Energy 0.112989 Eh
Thermal correction to Enthalpy 0.113933 Eh
Thermal correction to Gibbs Free Energy 0.069725 Eh
Sum of electronic and zero-point Energies -1144.456196 Eh
Sum of electronic and thermal Energies -1144.447205 Eh
Sum of electronic and thermal Enthalpies -1144.446261 Eh
Sum of electronic and thermal Free Energies -1144.490468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0109 1.8389 0.8964 2.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1610 -55.4094 -69.9311 3.7935 3.8668 -1.0883

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