GENERAL INFO

Title: 000160666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 4 O 12 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: -1967.76270635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2762 -0.2761 -0.5177 1.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4320 -190.3365 -163.7740 -27.3094 -8.0798 2.7025

JOB |

Energies

Energy Value Units
SCF Done: -1967.76270146 Eh
Zero-point correction 0.352377 Eh
Thermal correction to Energy 0.383655 Eh
Thermal correction to Enthalpy 0.384599 Eh
Thermal correction to Gibbs Free Energy 0.284973 Eh
Sum of electronic and zero-point Energies -1967.410324 Eh
Sum of electronic and thermal Energies -1967.379046 Eh
Sum of electronic and thermal Enthalpies -1967.378102 Eh
Sum of electronic and thermal Free Energies -1967.477728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2837 0.1329 0.5536 1.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6980 -189.2762 -163.7398 23.8974 13.2129 -2.6544

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