GENERAL INFO

Title: 000126574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 5 O 9 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: -1834.49521430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5509 -5.0197 -0.7212 5.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2970 -186.8104 -181.3147 -30.6168 -10.2807 -6.7147

JOB |

Energies

Energy Value Units
SCF Done: -1834.49519460 Eh
Zero-point correction 0.341837 Eh
Thermal correction to Energy 0.368117 Eh
Thermal correction to Enthalpy 0.369061 Eh
Thermal correction to Gibbs Free Energy 0.284904 Eh
Sum of electronic and zero-point Energies -1834.153357 Eh
Sum of electronic and thermal Energies -1834.127078 Eh
Sum of electronic and thermal Enthalpies -1834.126133 Eh
Sum of electronic and thermal Free Energies -1834.210291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6886 -3.9552 -1.7257 5.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5052 -197.6188 -178.7210 19.7211 -0.2855 -5.3496

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