GENERAL INFO

Title: 000290479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N5O6P
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: -1492.41087278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9611 0.2265 3.0894 5.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0515 -125.9473 -154.0135 5.9660 8.1268 -1.9998

JOB |

Energies

Energy Value Units
SCF Done: -1492.41089450 Eh
Zero-point correction 0.269310 Eh
Thermal correction to Energy 0.290687 Eh
Thermal correction to Enthalpy 0.291631 Eh
Thermal correction to Gibbs Free Energy 0.217602 Eh
Sum of electronic and zero-point Energies -1492.141584 Eh
Sum of electronic and thermal Energies -1492.120208 Eh
Sum of electronic and thermal Enthalpies -1492.119263 Eh
Sum of electronic and thermal Free Energies -1492.193292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5278 -0.1523 3.5792 5.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7838 -126.3464 -150.0967 5.6519 -11.3072 2.1621

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