GENERAL INFO

Title: 000162234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1833.24974066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8361 9.6805 -2.1862 9.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1929 -210.5590 -184.9641 -13.4786 5.7637 14.3165

JOB |

Energies

Energy Value Units
SCF Done: -1833.24978438 Eh
Zero-point correction 0.321003 Eh
Thermal correction to Energy 0.347326 Eh
Thermal correction to Enthalpy 0.348270 Eh
Thermal correction to Gibbs Free Energy 0.261741 Eh
Sum of electronic and zero-point Energies -1832.928782 Eh
Sum of electronic and thermal Energies -1832.902459 Eh
Sum of electronic and thermal Enthalpies -1832.901515 Eh
Sum of electronic and thermal Free Energies -1832.988043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 -9.7697 1.6890 9.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6728 -201.1319 -183.0219 25.5506 -8.4286 10.4141

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