GENERAL INFO

Title: 000262354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNOS
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: -1450.33761336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7224 -2.0152 -2.1064 4.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2861 -107.3854 -107.4959 3.9120 1.3948 -9.1807

JOB |

Energies

Energy Value Units
SCF Done: -1450.33760657 Eh
Zero-point correction 0.187194 Eh
Thermal correction to Energy 0.202186 Eh
Thermal correction to Enthalpy 0.203130 Eh
Thermal correction to Gibbs Free Energy 0.141933 Eh
Sum of electronic and zero-point Energies -1450.150413 Eh
Sum of electronic and thermal Energies -1450.135421 Eh
Sum of electronic and thermal Enthalpies -1450.134477 Eh
Sum of electronic and thermal Free Energies -1450.195674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5881 -2.8405 1.1884 4.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8193 -112.3442 -101.5565 4.6150 -4.0581 6.7285

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