GENERAL INFO

Title: 000234115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O6
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: -1267.28395035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4120 -3.4894 6.4602 7.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0587 -125.5262 -136.1992 -19.5871 43.2309 -23.8147

JOB |

Energies

Energy Value Units
SCF Done: -1267.28389043 Eh
Zero-point correction 0.315205 Eh
Thermal correction to Energy 0.340680 Eh
Thermal correction to Enthalpy 0.341624 Eh
Thermal correction to Gibbs Free Energy 0.254580 Eh
Sum of electronic and zero-point Energies -1266.968685 Eh
Sum of electronic and thermal Energies -1266.943210 Eh
Sum of electronic and thermal Enthalpies -1266.942266 Eh
Sum of electronic and thermal Free Energies -1267.029310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6160 -4.6965 4.0456 7.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7120 -133.0018 -156.9120 -27.7990 27.4479 2.3209

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