GENERAL INFO

Title: 000267077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N4O5P
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: -1445.24141020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 2.4355 3.7633 4.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3602 -155.8257 -146.1464 -1.3897 -2.2528 -0.2443

JOB |

Energies

Energy Value Units
SCF Done: -1445.24114950 Eh
Zero-point correction 0.396735 Eh
Thermal correction to Energy 0.419278 Eh
Thermal correction to Enthalpy 0.420222 Eh
Thermal correction to Gibbs Free Energy 0.342946 Eh
Sum of electronic and zero-point Energies -1444.844414 Eh
Sum of electronic and thermal Energies -1444.821872 Eh
Sum of electronic and thermal Enthalpies -1444.820927 Eh
Sum of electronic and thermal Free Energies -1444.898204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5537 3.1082 -2.9328 4.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2176 -155.9287 -147.4357 1.7003 -2.7414 -1.3115

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