GENERAL INFO

Title: 000007088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1374.09525245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1267 -1.2347 0.0007 2.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6982 -89.0248 -108.1756 -6.5265 0.0062 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1374.09526479 Eh
Zero-point correction 0.164976 Eh
Thermal correction to Energy 0.176166 Eh
Thermal correction to Enthalpy 0.177110 Eh
Thermal correction to Gibbs Free Energy 0.127610 Eh
Sum of electronic and zero-point Energies -1373.930288 Eh
Sum of electronic and thermal Energies -1373.919099 Eh
Sum of electronic and thermal Enthalpies -1373.918155 Eh
Sum of electronic and thermal Free Energies -1373.967655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0099 -1.4173 0.0007 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3629 -87.8218 -108.1755 -5.9991 0.0072 0.0087

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