GENERAL INFO

Title: 000132485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 5 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: -1646.06761855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1928 -2.7483 -4.3326 7.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0134 -167.6201 -159.7330 34.5857 13.5958 0.5072

JOB |

Energies

Energy Value Units
SCF Done: -1646.06761136 Eh
Zero-point correction 0.330171 Eh
Thermal correction to Energy 0.354661 Eh
Thermal correction to Enthalpy 0.355606 Eh
Thermal correction to Gibbs Free Energy 0.273374 Eh
Sum of electronic and zero-point Energies -1645.737440 Eh
Sum of electronic and thermal Energies -1645.712950 Eh
Sum of electronic and thermal Enthalpies -1645.712006 Eh
Sum of electronic and thermal Free Energies -1645.794238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3271 2.9999 3.9897 7.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3628 -167.2237 -158.8508 -33.9856 -9.5625 2.2849

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