GENERAL INFO

Title: 000243943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O5
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: -1115.95718992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5451 -3.9922 -1.3759 5.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8356 -134.1718 -130.9010 -7.3366 2.9638 7.5818

JOB |

Energies

Energy Value Units
SCF Done: -1115.95719552 Eh
Zero-point correction 0.303630 Eh
Thermal correction to Energy 0.324508 Eh
Thermal correction to Enthalpy 0.325452 Eh
Thermal correction to Gibbs Free Energy 0.251332 Eh
Sum of electronic and zero-point Energies -1115.653566 Eh
Sum of electronic and thermal Energies -1115.632687 Eh
Sum of electronic and thermal Enthalpies -1115.631743 Eh
Sum of electronic and thermal Free Energies -1115.705863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9753 0.0772 -4.6411 5.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0507 -135.6367 -129.4392 -3.7762 -3.1965 -7.7731

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