GENERAL INFO

Title: 000188367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 4 O 12 P 3
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: -2572.77960760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7544 -0.6632 -2.7211 15.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6175 -212.8864 -199.3630 -5.6037 -10.9676 -5.4181

JOB |

Energies

Energy Value Units
SCF Done: -2572.77951279 Eh
Zero-point correction 0.319463 Eh
Thermal correction to Energy 0.350611 Eh
Thermal correction to Enthalpy 0.351555 Eh
Thermal correction to Gibbs Free Energy 0.255878 Eh
Sum of electronic and zero-point Energies -2572.460050 Eh
Sum of electronic and thermal Energies -2572.428902 Eh
Sum of electronic and thermal Enthalpies -2572.427958 Eh
Sum of electronic and thermal Free Energies -2572.523635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5462 -3.6865 -0.6159 15.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6618 -208.7926 -201.4887 17.5017 -8.6153 -4.7880

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