GENERAL INFO

Title: 000268853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164116
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: -1040.81046830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8358 -1.3637 0.7863 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4136 -121.3798 -126.5750 -7.8250 -6.1078 4.4002

JOB |

Energies

Energy Value Units
SCF Done: -1040.81049149 Eh
Zero-point correction 0.298827 Eh
Thermal correction to Energy 0.318515 Eh
Thermal correction to Enthalpy 0.319459 Eh
Thermal correction to Gibbs Free Energy 0.249911 Eh
Sum of electronic and zero-point Energies -1040.511665 Eh
Sum of electronic and thermal Energies -1040.491977 Eh
Sum of electronic and thermal Enthalpies -1040.491032 Eh
Sum of electronic and thermal Free Energies -1040.560580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 -0.7393 -1.4327 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2040 -119.4407 -129.0445 9.7404 -1.4032 0.1974

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