GENERAL INFO

Title: 000091941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 5 O 1 S 1
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: -1752.41565978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3412 2.9928 2.2194 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1018 -156.3628 -144.2810 -2.1998 -3.2783 -4.2584

JOB |

Energies

Energy Value Units
SCF Done: -1752.41564056 Eh
Zero-point correction 0.357355 Eh
Thermal correction to Energy 0.379608 Eh
Thermal correction to Enthalpy 0.380553 Eh
Thermal correction to Gibbs Free Energy 0.304728 Eh
Sum of electronic and zero-point Energies -1752.058285 Eh
Sum of electronic and thermal Energies -1752.036032 Eh
Sum of electronic and thermal Enthalpies -1752.035088 Eh
Sum of electronic and thermal Free Energies -1752.110912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2481 -3.4350 1.6410 5.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8158 -155.2611 -142.7719 -3.9527 2.9666 0.6817

Report data Creative Commons License
This HTML file Creative Commons License