GENERAL INFO

Title: 000137401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 6 O 14 P 2
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: -2642.75145953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3730 -7.5305 -2.2115 12.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9020 -236.3052 -238.3061 -10.7920 4.4288 -7.7522

JOB |

Energies

Energy Value Units
SCF Done: -2642.75143863 Eh
Zero-point correction 0.345173 Eh
Thermal correction to Energy 0.382318 Eh
Thermal correction to Enthalpy 0.383263 Eh
Thermal correction to Gibbs Free Energy 0.272797 Eh
Sum of electronic and zero-point Energies -2642.406266 Eh
Sum of electronic and thermal Energies -2642.369120 Eh
Sum of electronic and thermal Enthalpies -2642.368176 Eh
Sum of electronic and thermal Free Energies -2642.478642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2906 -6.1414 -2.4188 12.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5603 -231.4996 -236.8385 -3.4201 1.2746 -8.6480

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