GENERAL INFO

Title: 000195506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 13 P 2
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: -2346.53845312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2605 -8.0357 6.7586 10.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4139 -172.7540 -183.0675 -27.8694 -0.6544 10.3511

JOB |

Energies

Energy Value Units
SCF Done: -2346.53840943 Eh
Zero-point correction 0.361183 Eh
Thermal correction to Energy 0.394397 Eh
Thermal correction to Enthalpy 0.395342 Eh
Thermal correction to Gibbs Free Energy 0.292296 Eh
Sum of electronic and zero-point Energies -2346.177227 Eh
Sum of electronic and thermal Energies -2346.144012 Eh
Sum of electronic and thermal Enthalpies -2346.143068 Eh
Sum of electronic and thermal Free Energies -2346.246114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4697 -8.8520 -5.5597 10.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8496 -175.3770 -180.4830 30.3138 1.4901 -12.9841

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