GENERAL INFO

Title: 000218839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2OS
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: -1430.76704267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4737 1.8824 -1.3001 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6259 -97.5196 -107.7717 -1.2505 13.3071 1.9281

JOB |

Energies

Energy Value Units
SCF Done: -1430.76705654 Eh
Zero-point correction 0.218191 Eh
Thermal correction to Energy 0.232888 Eh
Thermal correction to Enthalpy 0.233832 Eh
Thermal correction to Gibbs Free Energy 0.173184 Eh
Sum of electronic and zero-point Energies -1430.548865 Eh
Sum of electronic and thermal Energies -1430.534169 Eh
Sum of electronic and thermal Enthalpies -1430.533225 Eh
Sum of electronic and thermal Free Energies -1430.593873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4099 1.5528 1.6967 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7575 -97.2943 -106.4634 -1.6488 13.1154 0.4777

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