GENERAL INFO

Title: 000000333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -1588.90017265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7348 0.2588 3.6152 8.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1223 -155.0943 -136.2487 1.7601 -3.8166 15.3332

JOB |

Energies

Energy Value Units
SCF Done: -1588.90020837 Eh
Zero-point correction 0.293983 Eh
Thermal correction to Energy 0.320594 Eh
Thermal correction to Enthalpy 0.321538 Eh
Thermal correction to Gibbs Free Energy 0.232318 Eh
Sum of electronic and zero-point Energies -1588.606226 Eh
Sum of electronic and thermal Energies -1588.579614 Eh
Sum of electronic and thermal Enthalpies -1588.578670 Eh
Sum of electronic and thermal Free Energies -1588.667890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7950 -0.7550 3.4113 8.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3408 -161.5425 -129.5898 2.1246 -2.5784 8.3708

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