GENERAL INFO

Title: 000065110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 4 O 8 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: -1512.54706612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0915 -0.0858 1.9961 7.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6345 -113.4237 -141.5099 2.8382 6.4690 -5.5038

JOB |

Energies

Energy Value Units
SCF Done: -1512.54697330 Eh
Zero-point correction 0.269336 Eh
Thermal correction to Energy 0.291683 Eh
Thermal correction to Enthalpy 0.292627 Eh
Thermal correction to Gibbs Free Energy 0.216202 Eh
Sum of electronic and zero-point Energies -1512.277637 Eh
Sum of electronic and thermal Energies -1512.255291 Eh
Sum of electronic and thermal Enthalpies -1512.254346 Eh
Sum of electronic and thermal Free Energies -1512.330771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0483 0.5235 2.0787 7.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6121 -112.8213 -141.8658 3.5433 -6.0638 3.2492

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