GENERAL INFO

Title: 000160105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 6 O 3 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: -1284.10890287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0036 -0.0011 -2.9520 3.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7873 -111.0588 -135.4823 -15.4713 6.3258 0.8079

JOB |

Energies

Energy Value Units
SCF Done: -1284.10889339 Eh
Zero-point correction 0.261795 Eh
Thermal correction to Energy 0.282654 Eh
Thermal correction to Enthalpy 0.283599 Eh
Thermal correction to Gibbs Free Energy 0.209177 Eh
Sum of electronic and zero-point Energies -1283.847098 Eh
Sum of electronic and thermal Energies -1283.826239 Eh
Sum of electronic and thermal Enthalpies -1283.825295 Eh
Sum of electronic and thermal Free Energies -1283.899717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9901 -0.1024 -2.9595 3.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9222 -112.8207 -134.8118 -13.7086 -5.1457 -1.0966

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