GENERAL INFO

Title: 000115029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1684.12584174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0014 -0.3820 -3.2782 5.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5497 -166.3828 -165.4224 -10.8039 12.9377 3.1063

JOB |

Energies

Energy Value Units
SCF Done: -1684.12579979 Eh
Zero-point correction 0.332836 Eh
Thermal correction to Energy 0.358135 Eh
Thermal correction to Enthalpy 0.359079 Eh
Thermal correction to Gibbs Free Energy 0.274907 Eh
Sum of electronic and zero-point Energies -1683.792964 Eh
Sum of electronic and thermal Energies -1683.767665 Eh
Sum of electronic and thermal Enthalpies -1683.766721 Eh
Sum of electronic and thermal Free Energies -1683.850893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1526 2.9481 0.9839 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4021 -166.3274 -163.6598 17.3458 -0.0158 0.0376

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