GENERAL INFO

Title: 000121897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1909.61044791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9821 3.8577 -4.6243 6.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0169 -178.1062 -188.7746 -7.6076 -19.8547 9.1234

JOB |

Energies

Energy Value Units
SCF Done: -1909.61031125 Eh
Zero-point correction 0.344443 Eh
Thermal correction to Energy 0.373927 Eh
Thermal correction to Enthalpy 0.374871 Eh
Thermal correction to Gibbs Free Energy 0.282583 Eh
Sum of electronic and zero-point Energies -1909.265868 Eh
Sum of electronic and thermal Energies -1909.236384 Eh
Sum of electronic and thermal Enthalpies -1909.235440 Eh
Sum of electronic and thermal Free Energies -1909.327728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3018 0.2898 4.6475 6.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5557 -196.9611 -187.2011 2.6258 16.8598 -10.4005

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