GENERAL INFO

Title: 000278405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O4
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: -1040.81149480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7994 0.1948 -1.4469 2.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6714 -120.5195 -124.3026 8.0629 -14.2470 -1.8566

JOB |

Energies

Energy Value Units
SCF Done: -1040.81140164 Eh
Zero-point correction 0.298937 Eh
Thermal correction to Energy 0.319196 Eh
Thermal correction to Enthalpy 0.320141 Eh
Thermal correction to Gibbs Free Energy 0.247829 Eh
Sum of electronic and zero-point Energies -1040.512465 Eh
Sum of electronic and thermal Energies -1040.492205 Eh
Sum of electronic and thermal Enthalpies -1040.491261 Eh
Sum of electronic and thermal Free Energies -1040.563572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8210 0.9448 -1.0781 2.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7515 -124.2328 -120.2297 -6.2872 15.4077 0.9760

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