GENERAL INFO

Title: 000218883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23ClN2OS
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: -1627.01588872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0031 -2.5832 1.5429 3.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4980 -136.0942 -136.3933 0.4225 19.0502 6.0039

JOB |

Energies

Energy Value Units
SCF Done: -1627.01587033 Eh
Zero-point correction 0.357119 Eh
Thermal correction to Energy 0.378801 Eh
Thermal correction to Enthalpy 0.379745 Eh
Thermal correction to Gibbs Free Energy 0.300121 Eh
Sum of electronic and zero-point Energies -1626.658751 Eh
Sum of electronic and thermal Energies -1626.637069 Eh
Sum of electronic and thermal Enthalpies -1626.636125 Eh
Sum of electronic and thermal Free Energies -1626.715749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9970 -2.7512 -1.2262 3.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5974 -136.7209 -133.9198 2.3921 18.7276 -5.5761

Report data Creative Commons License
This HTML file Creative Commons License