GENERAL INFO

Title: 000126056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 6 O 6 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: -1626.21163135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5901 -1.4320 -5.3396 6.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5425 -170.5167 -159.5468 24.7226 21.1954 -3.1272

JOB |

Energies

Energy Value Units
SCF Done: -1626.21160813 Eh
Zero-point correction 0.342855 Eh
Thermal correction to Energy 0.367585 Eh
Thermal correction to Enthalpy 0.368530 Eh
Thermal correction to Gibbs Free Energy 0.284919 Eh
Sum of electronic and zero-point Energies -1625.868754 Eh
Sum of electronic and thermal Energies -1625.844023 Eh
Sum of electronic and thermal Enthalpies -1625.843078 Eh
Sum of electronic and thermal Free Energies -1625.926689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7253 1.7188 5.1855 6.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7417 -170.1135 -158.3075 -25.6362 -17.9530 -1.4933

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