GENERAL INFO

Title: 000039223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 Cl 1 N 3 O 3 P 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: -1941.24367538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5580 0.6523 0.2914 3.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5157 -116.9246 -136.1222 0.8806 -0.4446 -0.9712

JOB |

Energies

Energy Value Units
SCF Done: -1941.24356081 Eh
Zero-point correction 0.266254 Eh
Thermal correction to Energy 0.288845 Eh
Thermal correction to Enthalpy 0.289790 Eh
Thermal correction to Gibbs Free Energy 0.209805 Eh
Sum of electronic and zero-point Energies -1940.977307 Eh
Sum of electronic and thermal Energies -1940.954715 Eh
Sum of electronic and thermal Enthalpies -1940.953771 Eh
Sum of electronic and thermal Free Energies -1941.033756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4632 -1.0555 -0.2532 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3696 -116.7312 -136.2207 0.4727 -0.2703 -0.4007

Report data Creative Commons License
This HTML file Creative Commons License