GENERAL INFO

Title: 000000505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -1587.73284596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9533 9.3575 -1.4414 9.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5204 -142.9828 -141.7841 -12.6717 3.1748 16.3831

JOB |

Energies

Energy Value Units
SCF Done: -1587.73272754 Eh
Zero-point correction 0.274269 Eh
Thermal correction to Energy 0.297303 Eh
Thermal correction to Enthalpy 0.298247 Eh
Thermal correction to Gibbs Free Energy 0.222758 Eh
Sum of electronic and zero-point Energies -1587.458458 Eh
Sum of electronic and thermal Energies -1587.435425 Eh
Sum of electronic and thermal Enthalpies -1587.434480 Eh
Sum of electronic and thermal Free Energies -1587.509970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9217 9.3492 -1.5604 9.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4987 -141.9735 -142.0328 -6.4536 5.6322 17.5291

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