GENERAL INFO

Title: 000133418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 7 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: -1793.49370750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1182 4.1692 7.2492 14.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.4646 -170.8326 -158.6035 4.0581 1.4251 12.2368

JOB |

Energies

Energy Value Units
SCF Done: -1793.49356617 Eh
Zero-point correction 0.343144 Eh
Thermal correction to Energy 0.370640 Eh
Thermal correction to Enthalpy 0.371584 Eh
Thermal correction to Gibbs Free Energy 0.283767 Eh
Sum of electronic and zero-point Energies -1793.150422 Eh
Sum of electronic and thermal Energies -1793.122926 Eh
Sum of electronic and thermal Enthalpies -1793.121982 Eh
Sum of electronic and thermal Free Energies -1793.209799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5917 11.6486 2.7017 14.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6577 -169.6250 -172.8493 -36.2389 4.2002 14.1631

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