GENERAL INFO

Title: 000131365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 5 O 12 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: -2100.28539813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7241 2.5245 -11.4199 15.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5090 -171.3811 -203.4642 -3.8397 15.8895 5.8727

JOB |

Energies

Energy Value Units
SCF Done: -2100.28549930 Eh
Zero-point correction 0.403409 Eh
Thermal correction to Energy 0.436154 Eh
Thermal correction to Enthalpy 0.437098 Eh
Thermal correction to Gibbs Free Energy 0.339083 Eh
Sum of electronic and zero-point Energies -2099.882090 Eh
Sum of electronic and thermal Energies -2099.849345 Eh
Sum of electronic and thermal Enthalpies -2099.848401 Eh
Sum of electronic and thermal Free Energies -2099.946417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6910 -3.5670 -10.2134 15.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1610 -184.3181 -201.2106 -28.1602 -9.5988 -1.4818

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