GENERAL INFO

Title: 000207870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 1 O 5 P 1 S 2
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: -2495.33706951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7899 2.4114 -4.1720 6.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8923 -149.0162 -171.4401 -5.2784 15.6598 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -2495.33701885 Eh
Zero-point correction 0.301421 Eh
Thermal correction to Energy 0.328421 Eh
Thermal correction to Enthalpy 0.329365 Eh
Thermal correction to Gibbs Free Energy 0.240875 Eh
Sum of electronic and zero-point Energies -2495.035598 Eh
Sum of electronic and thermal Energies -2495.008598 Eh
Sum of electronic and thermal Enthalpies -2495.007654 Eh
Sum of electronic and thermal Free Energies -2495.096144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4866 -3.1098 3.9712 6.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0317 -150.0956 -171.9593 6.1192 -17.1235 3.2669

Report data Creative Commons License
This HTML file Creative Commons License