GENERAL INFO

Title: 000097321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 4 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: -1437.13162073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2011 6.8751 0.3748 9.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6035 -139.3539 -129.8768 4.4409 -10.2982 1.8435

JOB |

Energies

Energy Value Units
SCF Done: -1437.13160110 Eh
Zero-point correction 0.252807 Eh
Thermal correction to Energy 0.272588 Eh
Thermal correction to Enthalpy 0.273532 Eh
Thermal correction to Gibbs Free Energy 0.203875 Eh
Sum of electronic and zero-point Energies -1436.878794 Eh
Sum of electronic and thermal Energies -1436.859013 Eh
Sum of electronic and thermal Enthalpies -1436.858069 Eh
Sum of electronic and thermal Free Energies -1436.927726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6655 5.1796 -3.6989 9.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5860 -133.7441 -134.4620 -5.4906 -9.3539 4.4126

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