GENERAL INFO

Title: 000191503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1798.31932811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7508 -1.0628 -1.3221 5.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7778 -173.9938 -187.9326 18.7095 7.0453 10.0314

JOB |

Energies

Energy Value Units
SCF Done: -1798.31932979 Eh
Zero-point correction 0.349503 Eh
Thermal correction to Energy 0.376135 Eh
Thermal correction to Enthalpy 0.377080 Eh
Thermal correction to Gibbs Free Energy 0.291493 Eh
Sum of electronic and zero-point Energies -1797.969827 Eh
Sum of electronic and thermal Energies -1797.943194 Eh
Sum of electronic and thermal Enthalpies -1797.942250 Eh
Sum of electronic and thermal Free Energies -1798.027837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7533 1.3088 1.0672 5.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1166 -187.8966 -189.1896 -14.3474 8.7111 -5.8138

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