GENERAL INFO

Title: 000100221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 5 O 7 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: -1724.57151228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0257 -6.1306 -0.8629 8.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5795 -170.8474 -165.3448 -37.7279 -3.7354 5.7766

JOB |

Energies

Energy Value Units
SCF Done: -1724.57150210 Eh
Zero-point correction 0.381214 Eh
Thermal correction to Energy 0.410111 Eh
Thermal correction to Enthalpy 0.411055 Eh
Thermal correction to Gibbs Free Energy 0.316535 Eh
Sum of electronic and zero-point Energies -1724.190288 Eh
Sum of electronic and thermal Energies -1724.161391 Eh
Sum of electronic and thermal Enthalpies -1724.160447 Eh
Sum of electronic and thermal Free Energies -1724.254967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4207 -6.1975 -4.0851 8.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1682 -182.9451 -166.4481 -26.5636 -19.1330 -4.9794

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