GENERAL INFO

Title: 000191804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 5 O 7 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: -1647.31724205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9090 -1.0454 2.7341 6.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6056 -143.3470 -162.7494 -24.9923 9.4847 -1.1786

JOB |

Energies

Energy Value Units
SCF Done: -1647.31717165 Eh
Zero-point correction 0.348584 Eh
Thermal correction to Energy 0.374388 Eh
Thermal correction to Enthalpy 0.375332 Eh
Thermal correction to Gibbs Free Energy 0.293289 Eh
Sum of electronic and zero-point Energies -1646.968588 Eh
Sum of electronic and thermal Energies -1646.942783 Eh
Sum of electronic and thermal Enthalpies -1646.941839 Eh
Sum of electronic and thermal Free Energies -1647.023882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8586 -4.6866 -2.5747 6.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8677 -172.4709 -162.1460 14.0719 1.8300 -3.8734

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