GENERAL INFO

Title: 000213519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N4O5P
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: -1326.32845170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3482 -0.8038 5.4024 6.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2025 -117.6049 -135.0331 12.3085 17.8329 0.2208

JOB |

Energies

Energy Value Units
SCF Done: -1326.32843844 Eh
Zero-point correction 0.282190 Eh
Thermal correction to Energy 0.305138 Eh
Thermal correction to Enthalpy 0.306082 Eh
Thermal correction to Gibbs Free Energy 0.225324 Eh
Sum of electronic and zero-point Energies -1326.046248 Eh
Sum of electronic and thermal Energies -1326.023300 Eh
Sum of electronic and thermal Enthalpies -1326.022356 Eh
Sum of electronic and thermal Free Energies -1326.103115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3613 0.4240 -5.4374 6.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2473 -117.7232 -135.1410 -13.5490 -14.6902 -0.7749

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