GENERAL INFO

Title: 000193165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 7 O 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1980.97526150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1840 2.0238 -2.2560 9.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6398 -161.2270 -185.1330 29.8709 -3.7846 1.5420

JOB |

Energies

Energy Value Units
SCF Done: -1980.97538702 Eh
Zero-point correction 0.343932 Eh
Thermal correction to Energy 0.374440 Eh
Thermal correction to Enthalpy 0.375385 Eh
Thermal correction to Gibbs Free Energy 0.278808 Eh
Sum of electronic and zero-point Energies -1980.631455 Eh
Sum of electronic and thermal Energies -1980.600947 Eh
Sum of electronic and thermal Enthalpies -1980.600003 Eh
Sum of electronic and thermal Free Energies -1980.696579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8550 1.0575 2.0617 10.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5076 -167.2554 -184.3598 -13.5671 -0.5192 -4.3885

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