GENERAL INFO

Title: 000065375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 4 O 8 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: -1588.63069805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2724 -9.8017 1.4879 9.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7400 -150.5669 -162.0815 -12.4830 -34.2324 -2.1239

JOB |

Energies

Energy Value Units
SCF Done: -1588.63066079 Eh
Zero-point correction 0.279854 Eh
Thermal correction to Energy 0.303556 Eh
Thermal correction to Enthalpy 0.304500 Eh
Thermal correction to Gibbs Free Energy 0.224233 Eh
Sum of electronic and zero-point Energies -1588.350807 Eh
Sum of electronic and thermal Energies -1588.327105 Eh
Sum of electronic and thermal Enthalpies -1588.326161 Eh
Sum of electronic and thermal Free Energies -1588.406428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8285 9.6403 -1.9019 9.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8648 -150.4285 -157.1177 10.5687 36.0115 -4.6069

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