GENERAL INFO

Title: 000177856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 3 O 4 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: -1118.60932095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3033 -0.6016 1.3216 1.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9791 -99.1507 -109.2854 -2.5875 2.8590 -9.0758

JOB |

Energies

Energy Value Units
SCF Done: -1118.60932547 Eh
Zero-point correction 0.231518 Eh
Thermal correction to Energy 0.248019 Eh
Thermal correction to Enthalpy 0.248963 Eh
Thermal correction to Gibbs Free Energy 0.186217 Eh
Sum of electronic and zero-point Energies -1118.377808 Eh
Sum of electronic and thermal Energies -1118.361306 Eh
Sum of electronic and thermal Enthalpies -1118.360362 Eh
Sum of electronic and thermal Free Energies -1118.423109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 0.7212 1.2661 1.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9720 -97.8977 -110.6154 -3.1153 -3.5275 8.1071

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