GENERAL INFO

Title: 000256105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N5O7P
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: -1529.54747089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8645 -4.0226 2.6283 9.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1219 -165.3590 -149.3279 -12.1244 16.1624 0.8919

JOB |

Energies

Energy Value Units
SCF Done: -1529.54751012 Eh
Zero-point correction 0.264964 Eh
Thermal correction to Energy 0.286530 Eh
Thermal correction to Enthalpy 0.287474 Eh
Thermal correction to Gibbs Free Energy 0.213016 Eh
Sum of electronic and zero-point Energies -1529.282546 Eh
Sum of electronic and thermal Energies -1529.260980 Eh
Sum of electronic and thermal Enthalpies -1529.260036 Eh
Sum of electronic and thermal Free Energies -1529.334494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3001 3.1140 -2.5208 9.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0383 -161.9995 -148.1567 12.2593 -15.8566 -0.9222

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