GENERAL INFO

Title: 000218792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17ClN2OS
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: -1471.20746645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3284 -1.3756 -0.0264 1.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5514 -108.1051 -109.7490 -3.7261 -2.8240 -3.5820

JOB |

Energies

Energy Value Units
SCF Done: -1471.20748678 Eh
Zero-point correction 0.264025 Eh
Thermal correction to Energy 0.282256 Eh
Thermal correction to Enthalpy 0.283200 Eh
Thermal correction to Gibbs Free Energy 0.213701 Eh
Sum of electronic and zero-point Energies -1470.943461 Eh
Sum of electronic and thermal Energies -1470.925231 Eh
Sum of electronic and thermal Enthalpies -1470.924287 Eh
Sum of electronic and thermal Free Energies -1470.993785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3058 1.3785 0.0830 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4458 -107.4819 -110.0664 3.4407 3.1859 -3.4367

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