GENERAL INFO

Title: 000267928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2OS
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: -1428.40676823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7950 0.1443 -0.0495 0.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6586 -97.9356 -104.0243 6.8399 1.3863 0.6976

JOB |

Energies

Energy Value Units
SCF Done: -1428.40674463 Eh
Zero-point correction 0.171465 Eh
Thermal correction to Energy 0.185477 Eh
Thermal correction to Enthalpy 0.186421 Eh
Thermal correction to Gibbs Free Energy 0.129065 Eh
Sum of electronic and zero-point Energies -1428.235280 Eh
Sum of electronic and thermal Energies -1428.221268 Eh
Sum of electronic and thermal Enthalpies -1428.220323 Eh
Sum of electronic and thermal Free Energies -1428.277679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7885 0.0578 0.1745 0.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7180 -97.1647 -103.8444 -7.1377 -0.2287 0.8374

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