GENERAL INFO

Title: 000146302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 4 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: -2608.70080707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5038 13.5592 -5.6392 16.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2057 -219.4044 -199.4617 -17.0694 -3.5545 4.0794

JOB |

Energies

Energy Value Units
SCF Done: -2608.70077029 Eh
Zero-point correction 0.293773 Eh
Thermal correction to Energy 0.322276 Eh
Thermal correction to Enthalpy 0.323220 Eh
Thermal correction to Gibbs Free Energy 0.235875 Eh
Sum of electronic and zero-point Energies -2608.406998 Eh
Sum of electronic and thermal Energies -2608.378495 Eh
Sum of electronic and thermal Enthalpies -2608.377551 Eh
Sum of electronic and thermal Free Energies -2608.464896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7920 -10.3819 -0.7162 16.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3883 -207.3149 -197.7739 -21.0789 5.6497 5.2837

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