GENERAL INFO

Title: 000191231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 5 O 6 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: -1529.28313996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4705 -0.9975 -2.5678 3.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1364 -158.8428 -155.4289 -6.4085 13.9165 14.4856

JOB |

Energies

Energy Value Units
SCF Done: -1529.28307533 Eh
Zero-point correction 0.252259 Eh
Thermal correction to Energy 0.273366 Eh
Thermal correction to Enthalpy 0.274310 Eh
Thermal correction to Gibbs Free Energy 0.201082 Eh
Sum of electronic and zero-point Energies -1529.030816 Eh
Sum of electronic and thermal Energies -1529.009709 Eh
Sum of electronic and thermal Enthalpies -1529.008765 Eh
Sum of electronic and thermal Free Energies -1529.081994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1281 1.6182 -2.4212 3.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3063 -162.4078 -143.3544 -22.7733 2.0595 -5.6363

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