GENERAL INFO

Title: 000218864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2OS
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: -1548.52194774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -0.1153 -2.2913 2.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6955 -116.8571 -130.0372 14.2130 11.0605 0.6370

JOB |

Energies

Energy Value Units
SCF Done: -1548.52192860 Eh
Zero-point correction 0.301898 Eh
Thermal correction to Energy 0.320834 Eh
Thermal correction to Enthalpy 0.321778 Eh
Thermal correction to Gibbs Free Energy 0.249426 Eh
Sum of electronic and zero-point Energies -1548.220031 Eh
Sum of electronic and thermal Energies -1548.201095 Eh
Sum of electronic and thermal Enthalpies -1548.200151 Eh
Sum of electronic and thermal Free Energies -1548.272503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5390 1.1597 -1.9844 2.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4792 -120.7658 -124.3931 5.3380 16.6720 6.0486

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