GENERAL INFO

Title: 000159847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1248.08529198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3179 3.8486 0.3565 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3547 -125.5355 -105.8934 -4.0172 -3.8176 14.4250

JOB |

Energies

Energy Value Units
SCF Done: -1248.08530654 Eh
Zero-point correction 0.243071 Eh
Thermal correction to Energy 0.263130 Eh
Thermal correction to Enthalpy 0.264075 Eh
Thermal correction to Gibbs Free Energy 0.193587 Eh
Sum of electronic and zero-point Energies -1247.842235 Eh
Sum of electronic and thermal Energies -1247.822176 Eh
Sum of electronic and thermal Enthalpies -1247.821232 Eh
Sum of electronic and thermal Free Energies -1247.891719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4440 -3.7086 0.7652 4.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7627 -114.8094 -115.4207 4.2316 2.9525 17.1741

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