GENERAL INFO

Title: 000262355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168497
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: -1450.33800323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1496 0.3138 -3.2874 3.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7668 -109.3969 -112.2458 5.9918 1.2177 6.1570

JOB |

Energies

Energy Value Units
SCF Done: -1450.33802882 Eh
Zero-point correction 0.187457 Eh
Thermal correction to Energy 0.202369 Eh
Thermal correction to Enthalpy 0.203313 Eh
Thermal correction to Gibbs Free Energy 0.142507 Eh
Sum of electronic and zero-point Energies -1450.150572 Eh
Sum of electronic and thermal Energies -1450.135660 Eh
Sum of electronic and thermal Enthalpies -1450.134716 Eh
Sum of electronic and thermal Free Energies -1450.195521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0912 -0.8313 -3.2166 3.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4671 -104.4512 -114.7480 7.2952 -3.0282 4.0098

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