GENERAL INFO

Title: 000170161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 5 O 10 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: -1908.38014787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5969 -6.6371 -5.2388 10.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1438 -220.2117 -171.8411 62.3555 27.1303 -12.8230

JOB |

Energies

Energy Value Units
SCF Done: -1908.38014767 Eh
Zero-point correction 0.322305 Eh
Thermal correction to Energy 0.351556 Eh
Thermal correction to Enthalpy 0.352500 Eh
Thermal correction to Gibbs Free Energy 0.254985 Eh
Sum of electronic and zero-point Energies -1908.057843 Eh
Sum of electronic and thermal Energies -1908.028592 Eh
Sum of electronic and thermal Enthalpies -1908.027648 Eh
Sum of electronic and thermal Free Energies -1908.125163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6923 5.5548 6.2887 10.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6036 -214.6340 -177.2820 -59.1215 -38.0193 -20.6800

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