GENERAL INFO

Title: 000000625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 13 P 3
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: -2516.54086342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8827 2.6253 3.6610 14.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1595 -207.3948 -181.3612 14.1718 -15.9295 25.7139

JOB |

Energies

Energy Value Units
SCF Done: -2516.54077049 Eh
Zero-point correction 0.292559 Eh
Thermal correction to Energy 0.321938 Eh
Thermal correction to Enthalpy 0.322882 Eh
Thermal correction to Gibbs Free Energy 0.231796 Eh
Sum of electronic and zero-point Energies -2516.248212 Eh
Sum of electronic and thermal Energies -2516.218833 Eh
Sum of electronic and thermal Enthalpies -2516.217889 Eh
Sum of electronic and thermal Free Energies -2516.308975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6505 4.1999 3.0147 14.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3074 -199.2447 -185.4508 18.9523 -17.9525 26.1380

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