GENERAL INFO

Title: 000041192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1080.39545993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4757 1.0469 4.9123 5.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1351 -85.0092 -103.4979 0.3065 -5.8556 -0.6756

JOB |

Energies

Energy Value Units
SCF Done: -1080.39540503 Eh
Zero-point correction 0.220288 Eh
Thermal correction to Energy 0.237598 Eh
Thermal correction to Enthalpy 0.238542 Eh
Thermal correction to Gibbs Free Energy 0.173056 Eh
Sum of electronic and zero-point Energies -1080.175117 Eh
Sum of electronic and thermal Energies -1080.157807 Eh
Sum of electronic and thermal Enthalpies -1080.156863 Eh
Sum of electronic and thermal Free Energies -1080.222349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6054 -2.0727 4.5309 5.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4815 -86.0601 -100.8285 -1.1432 5.6396 4.3152

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