GENERAL INFO

Title: 000196546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 5 O 7 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: -1490.21880668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9823 0.0517 0.6871 8.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6299 -147.2679 -124.6975 -6.0338 -16.0175 -0.6206

JOB |

Energies

Energy Value Units
SCF Done: -1490.21883803 Eh
Zero-point correction 0.235661 Eh
Thermal correction to Energy 0.256351 Eh
Thermal correction to Enthalpy 0.257295 Eh
Thermal correction to Gibbs Free Energy 0.183602 Eh
Sum of electronic and zero-point Energies -1489.983177 Eh
Sum of electronic and thermal Energies -1489.962487 Eh
Sum of electronic and thermal Enthalpies -1489.961543 Eh
Sum of electronic and thermal Free Energies -1490.035236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9780 0.7234 -0.0848 8.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8422 -146.4144 -122.2266 -2.0344 8.8255 0.2435

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