GENERAL INFO

Title: 000028033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 4 O 6 P 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: -1325.38665511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7741 1.2041 6.4328 6.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1451 -111.4306 -123.3990 0.8839 0.0995 -9.2347

JOB |

Energies

Energy Value Units
SCF Done: -1325.38661566 Eh
Zero-point correction 0.273431 Eh
Thermal correction to Energy 0.297498 Eh
Thermal correction to Enthalpy 0.298442 Eh
Thermal correction to Gibbs Free Energy 0.214211 Eh
Sum of electronic and zero-point Energies -1325.113184 Eh
Sum of electronic and thermal Energies -1325.089118 Eh
Sum of electronic and thermal Enthalpies -1325.088174 Eh
Sum of electronic and thermal Free Energies -1325.172404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6849 0.6612 -6.5207 6.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5090 -108.0831 -125.3072 -5.1249 2.0832 7.6613

Report data Creative Commons License
This HTML file Creative Commons License