GENERAL INFO

Title: 000232726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23ClN2S
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: -1551.87373180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0067 1.6493 -1.8709 4.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1290 -122.6773 -132.9180 10.9802 10.6149 1.0875

JOB |

Energies

Energy Value Units
SCF Done: -1551.87369117 Eh
Zero-point correction 0.353042 Eh
Thermal correction to Energy 0.371895 Eh
Thermal correction to Enthalpy 0.372840 Eh
Thermal correction to Gibbs Free Energy 0.304205 Eh
Sum of electronic and zero-point Energies -1551.520649 Eh
Sum of electronic and thermal Energies -1551.501796 Eh
Sum of electronic and thermal Enthalpies -1551.500852 Eh
Sum of electronic and thermal Free Energies -1551.569487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1167 -1.3092 1.9017 4.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2289 -120.9138 -132.6526 -8.3830 -10.1339 1.9631

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