GENERAL INFO

Title: 000006022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 10 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: -2096.74997840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8471 3.5558 -5.8011 8.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0745 -161.6259 -181.4816 -27.0423 9.1159 -11.6006

JOB |

Energies

Energy Value Units
SCF Done: -2096.74994195 Eh
Zero-point correction 0.289287 Eh
Thermal correction to Energy 0.315689 Eh
Thermal correction to Enthalpy 0.316633 Eh
Thermal correction to Gibbs Free Energy 0.232928 Eh
Sum of electronic and zero-point Energies -2096.460655 Eh
Sum of electronic and thermal Energies -2096.434253 Eh
Sum of electronic and thermal Enthalpies -2096.433309 Eh
Sum of electronic and thermal Free Energies -2096.517014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4669 1.1335 -4.8438 8.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4668 -152.5392 -175.9486 5.3710 4.7446 18.0868

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