GENERAL INFO

Title: 000191632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 5 O 6 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: -1606.60063907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4201 -0.8483 -1.3546 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6763 -155.8472 -160.3115 21.8891 -6.9418 2.4903

JOB |

Energies

Energy Value Units
SCF Done: -1606.60059604 Eh
Zero-point correction 0.286777 Eh
Thermal correction to Energy 0.309291 Eh
Thermal correction to Enthalpy 0.310235 Eh
Thermal correction to Gibbs Free Energy 0.233746 Eh
Sum of electronic and zero-point Energies -1606.313819 Eh
Sum of electronic and thermal Energies -1606.291305 Eh
Sum of electronic and thermal Enthalpies -1606.290361 Eh
Sum of electronic and thermal Free Energies -1606.366850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2941 1.1505 1.6051 5.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0505 -157.5070 -159.2988 -20.7052 8.4367 1.9741

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