GENERAL INFO

Title: 000129020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2700.12307838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4319 -5.5836 2.8618 6.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4576 -149.0319 -175.8654 2.6450 -10.1739 2.7889

JOB |

Energies

Energy Value Units
SCF Done: -2700.12305903 Eh
Zero-point correction 0.294050 Eh
Thermal correction to Energy 0.328786 Eh
Thermal correction to Enthalpy 0.329730 Eh
Thermal correction to Gibbs Free Energy 0.225700 Eh
Sum of electronic and zero-point Energies -2699.829009 Eh
Sum of electronic and thermal Energies -2699.794273 Eh
Sum of electronic and thermal Enthalpies -2699.793329 Eh
Sum of electronic and thermal Free Energies -2699.897359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4816 -5.5269 -3.2216 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4051 -151.1141 -175.6955 5.6924 -9.8504 -0.2671

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