GENERAL INFO

Title: 000133307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2124.92562895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5000 5.0140 0.5252 6.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7762 -162.6801 -164.6903 9.7446 -9.6906 -4.8725

JOB |

Energies

Energy Value Units
SCF Done: -2124.92567736 Eh
Zero-point correction 0.410318 Eh
Thermal correction to Energy 0.441918 Eh
Thermal correction to Enthalpy 0.442862 Eh
Thermal correction to Gibbs Free Energy 0.344549 Eh
Sum of electronic and zero-point Energies -2124.515360 Eh
Sum of electronic and thermal Energies -2124.483759 Eh
Sum of electronic and thermal Enthalpies -2124.482815 Eh
Sum of electronic and thermal Free Energies -2124.581128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5633 -4.2032 0.5051 5.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6652 -162.6460 -163.9661 9.0610 8.8187 5.8013

Report data Creative Commons License
This HTML file Creative Commons License