GENERAL INFO

Title: 000086479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1549.35050925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8985 0.9664 0.9815 8.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0089 -151.8786 -132.6559 14.3882 14.5186 -9.9392

JOB |

Energies

Energy Value Units
SCF Done: -1549.35047650 Eh
Zero-point correction 0.252533 Eh
Thermal correction to Energy 0.274138 Eh
Thermal correction to Enthalpy 0.275082 Eh
Thermal correction to Gibbs Free Energy 0.201136 Eh
Sum of electronic and zero-point Energies -1549.097944 Eh
Sum of electronic and thermal Energies -1549.076339 Eh
Sum of electronic and thermal Enthalpies -1549.075394 Eh
Sum of electronic and thermal Free Energies -1549.149340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9613 0.8990 -0.2954 8.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5462 -152.7558 -129.2131 -14.6555 7.3585 6.3088

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