GENERAL INFO

Title: 000163311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 9 P 2
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: -1836.14425561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4517 -10.0930 3.5220 13.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7434 -136.5012 -157.2147 -21.7591 -4.6904 -11.1270

JOB |

Energies

Energy Value Units
SCF Done: -1836.14429716 Eh
Zero-point correction 0.261313 Eh
Thermal correction to Energy 0.284429 Eh
Thermal correction to Enthalpy 0.285374 Eh
Thermal correction to Gibbs Free Energy 0.209627 Eh
Sum of electronic and zero-point Energies -1835.882984 Eh
Sum of electronic and thermal Energies -1835.859868 Eh
Sum of electronic and thermal Enthalpies -1835.858924 Eh
Sum of electronic and thermal Free Energies -1835.934670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9993 6.2595 -3.1093 13.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4682 -123.4766 -156.8853 -14.9303 -14.5286 2.9783

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