GENERAL INFO

Title: 000161733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1723.14590344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8157 0.6705 -0.5803 4.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6213 -172.2222 -170.8284 2.8538 -6.3514 4.7801

JOB |

Energies

Energy Value Units
SCF Done: -1723.14590015 Eh
Zero-point correction 0.348933 Eh
Thermal correction to Energy 0.374655 Eh
Thermal correction to Enthalpy 0.375599 Eh
Thermal correction to Gibbs Free Energy 0.289679 Eh
Sum of electronic and zero-point Energies -1722.796967 Eh
Sum of electronic and thermal Energies -1722.771245 Eh
Sum of electronic and thermal Enthalpies -1722.770301 Eh
Sum of electronic and thermal Free Energies -1722.856221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8109 0.5783 -0.7052 4.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7873 -174.9500 -167.3777 -4.7240 1.6887 2.9008

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