GENERAL INFO

Title: 000174322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 4 O 9 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: -1624.55957374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3256 -2.8820 -2.3425 7.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3763 -179.6376 -145.2941 23.6764 -11.4927 -4.2673

JOB |

Energies

Energy Value Units
SCF Done: -1624.55949611 Eh
Zero-point correction 0.257161 Eh
Thermal correction to Energy 0.279741 Eh
Thermal correction to Enthalpy 0.280685 Eh
Thermal correction to Gibbs Free Energy 0.204176 Eh
Sum of electronic and zero-point Energies -1624.302335 Eh
Sum of electronic and thermal Energies -1624.279755 Eh
Sum of electronic and thermal Enthalpies -1624.278811 Eh
Sum of electronic and thermal Free Energies -1624.355320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 -5.5064 2.2826 7.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2550 -191.9215 -146.3670 0.3393 -10.7943 -0.4107

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