GENERAL INFO

Title: 000038647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 Cl 1 N 2 O 5 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: -2077.73263458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2890 1.2302 -7.6135 9.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0331 -143.2523 -150.1332 0.2336 1.4974 6.6777

JOB |

Energies

Energy Value Units
SCF Done: -2077.73276639 Eh
Zero-point correction 0.331038 Eh
Thermal correction to Energy 0.355264 Eh
Thermal correction to Enthalpy 0.356208 Eh
Thermal correction to Gibbs Free Energy 0.275929 Eh
Sum of electronic and zero-point Energies -2077.401728 Eh
Sum of electronic and thermal Energies -2077.377502 Eh
Sum of electronic and thermal Enthalpies -2077.376558 Eh
Sum of electronic and thermal Free Energies -2077.456837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1543 0.0374 -7.8026 9.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2312 -143.4426 -150.7084 1.6936 1.0672 5.1568

Report data Creative Commons License
This HTML file Creative Commons License