GENERAL INFO

Title: 000004131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 5 O 6 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: -1493.65269759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6561 -2.4809 1.5426 7.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3228 -139.2992 -149.7416 -9.8914 9.8899 -1.1156

JOB |

Energies

Energy Value Units
SCF Done: -1493.65270701 Eh
Zero-point correction 0.290530 Eh
Thermal correction to Energy 0.311136 Eh
Thermal correction to Enthalpy 0.312081 Eh
Thermal correction to Gibbs Free Energy 0.241949 Eh
Sum of electronic and zero-point Energies -1493.362177 Eh
Sum of electronic and thermal Energies -1493.341571 Eh
Sum of electronic and thermal Enthalpies -1493.340626 Eh
Sum of electronic and thermal Free Energies -1493.410758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5891 -1.0031 -2.9005 7.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9163 -145.3265 -143.6551 0.7362 12.0809 4.7171

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