GENERAL INFO

Title: 000000761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 8 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: -1604.66707386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9223 -6.2546 -2.9196 10.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1821 -145.0332 -145.3373 -20.6617 33.2530 26.8859

JOB |

Energies

Energy Value Units
SCF Done: -1604.66699373 Eh
Zero-point correction 0.268846 Eh
Thermal correction to Energy 0.291895 Eh
Thermal correction to Enthalpy 0.292839 Eh
Thermal correction to Gibbs Free Energy 0.215632 Eh
Sum of electronic and zero-point Energies -1604.398148 Eh
Sum of electronic and thermal Energies -1604.375099 Eh
Sum of electronic and thermal Enthalpies -1604.374155 Eh
Sum of electronic and thermal Free Energies -1604.451362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6636 -10.1367 0.7433 10.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3962 -142.5785 -146.7666 37.5948 21.6653 -22.4229

Report data Creative Commons License
This HTML file Creative Commons License