GENERAL INFO

Title: 000130529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 O 5
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: -1190.89548979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7656 3.3621 0.8870 14.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3366 -144.4573 -142.0312 20.4467 -1.9451 -0.0939

JOB |

Energies

Energy Value Units
SCF Done: -1190.89546492 Eh
Zero-point correction 0.290610 Eh
Thermal correction to Energy 0.313574 Eh
Thermal correction to Enthalpy 0.314518 Eh
Thermal correction to Gibbs Free Energy 0.233878 Eh
Sum of electronic and zero-point Energies -1190.604855 Eh
Sum of electronic and thermal Energies -1190.581891 Eh
Sum of electronic and thermal Enthalpies -1190.580947 Eh
Sum of electronic and thermal Free Energies -1190.661587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8776 -2.9886 -0.2549 14.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7030 -145.7246 -141.8581 -19.8637 4.7353 -0.4548

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