GENERAL INFO

Title: 000122707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 O 9 P 2
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: -2007.95303157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7467 0.3146 0.7536 1.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0900 -149.9289 -158.3918 -14.0644 38.2237 0.2579

JOB |

Energies

Energy Value Units
SCF Done: -2007.95300001 Eh
Zero-point correction 0.339668 Eh
Thermal correction to Energy 0.367961 Eh
Thermal correction to Enthalpy 0.368905 Eh
Thermal correction to Gibbs Free Energy 0.278669 Eh
Sum of electronic and zero-point Energies -2007.613332 Eh
Sum of electronic and thermal Energies -2007.585039 Eh
Sum of electronic and thermal Enthalpies -2007.584095 Eh
Sum of electronic and thermal Free Energies -2007.674331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5989 -0.3507 -0.8615 1.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2271 -142.5958 -164.1852 4.3512 -37.3290 -7.5398

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