GENERAL INFO

Title: 000161948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1605.60399425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7404 -9.5219 1.1052 9.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6173 -154.5241 -165.6877 -16.9690 -33.2798 -5.8053

JOB |

Energies

Energy Value Units
SCF Done: -1605.60394739 Eh
Zero-point correction 0.276168 Eh
Thermal correction to Energy 0.298991 Eh
Thermal correction to Enthalpy 0.299935 Eh
Thermal correction to Gibbs Free Energy 0.221645 Eh
Sum of electronic and zero-point Energies -1605.327780 Eh
Sum of electronic and thermal Energies -1605.304957 Eh
Sum of electronic and thermal Enthalpies -1605.304012 Eh
Sum of electronic and thermal Free Energies -1605.382302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2768 9.3280 -1.6473 9.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1809 -155.1059 -162.0385 14.3339 33.7608 -8.3028

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