GENERAL INFO

Title: 000293491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190528
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: -1430.83309613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 -1.2831 0.9304 1.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9522 -104.7358 -105.4261 4.7440 -4.3810 -1.7094

JOB |

Energies

Energy Value Units
SCF Done: -1430.83306574 Eh
Zero-point correction 0.217120 Eh
Thermal correction to Energy 0.233214 Eh
Thermal correction to Enthalpy 0.234158 Eh
Thermal correction to Gibbs Free Energy 0.170001 Eh
Sum of electronic and zero-point Energies -1430.615946 Eh
Sum of electronic and thermal Energies -1430.599851 Eh
Sum of electronic and thermal Enthalpies -1430.598907 Eh
Sum of electronic and thermal Free Energies -1430.663065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2118 1.2439 0.9584 1.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7671 -104.0979 -105.0614 6.3994 4.6276 2.2252

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