GENERAL INFO

Title: 000124901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 5 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: -2817.36217459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1554 -0.8543 -4.0078 5.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9541 -230.3910 -225.5339 -11.3401 18.7109 -11.0862

JOB |

Energies

Energy Value Units
SCF Done: -2817.36206026 Eh
Zero-point correction 0.354937 Eh
Thermal correction to Energy 0.391251 Eh
Thermal correction to Enthalpy 0.392195 Eh
Thermal correction to Gibbs Free Energy 0.281568 Eh
Sum of electronic and zero-point Energies -2817.007124 Eh
Sum of electronic and thermal Energies -2816.970809 Eh
Sum of electronic and thermal Enthalpies -2816.969865 Eh
Sum of electronic and thermal Free Energies -2817.080492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1507 -0.1203 -4.1013 5.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6880 -226.1578 -228.4206 -13.9567 19.7639 -12.3333

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