GENERAL INFO

Title: 000211280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29ClN2O2S
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: -1819.88323830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2752 -1.0042 0.5715 1.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7667 -160.3170 -168.3610 -12.1588 -0.1684 -2.0689

JOB |

Energies

Energy Value Units
SCF Done: -1819.88325169 Eh
Zero-point correction 0.444632 Eh
Thermal correction to Energy 0.471021 Eh
Thermal correction to Enthalpy 0.471965 Eh
Thermal correction to Gibbs Free Energy 0.384210 Eh
Sum of electronic and zero-point Energies -1819.438620 Eh
Sum of electronic and thermal Energies -1819.412230 Eh
Sum of electronic and thermal Enthalpies -1819.411286 Eh
Sum of electronic and thermal Free Energies -1819.499042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3165 -0.4487 1.0537 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6709 -164.5285 -163.8837 -9.1125 8.4874 -4.2301

Report data Creative Commons License
This HTML file Creative Commons License