GENERAL INFO

Title: 000000646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 13 P 3
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: -2663.96490930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5233 -12.0456 10.0377 16.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4876 -187.0285 -211.9975 -2.3071 -9.7392 5.6578

JOB |

Energies

Energy Value Units
SCF Done: -2663.96497807 Eh
Zero-point correction 0.310120 Eh
Thermal correction to Energy 0.341984 Eh
Thermal correction to Enthalpy 0.342928 Eh
Thermal correction to Gibbs Free Energy 0.246929 Eh
Sum of electronic and zero-point Energies -2663.654858 Eh
Sum of electronic and thermal Energies -2663.622994 Eh
Sum of electronic and thermal Enthalpies -2663.622050 Eh
Sum of electronic and thermal Free Energies -2663.718050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9341 -14.1745 8.6348 16.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5080 -192.1242 -211.8322 25.1111 -7.7639 10.4942

Report data Creative Commons License
This HTML file Creative Commons License