GENERAL INFO

Title: 000266344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165943
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: -1115.92908437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3668 -3.2197 1.8666 12.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2148 -119.5158 -133.1205 -20.0826 -16.3089 13.3749

JOB |

Energies

Energy Value Units
SCF Done: -1115.92911354 Eh
Zero-point correction 0.302037 Eh
Thermal correction to Energy 0.323072 Eh
Thermal correction to Enthalpy 0.324016 Eh
Thermal correction to Gibbs Free Energy 0.252854 Eh
Sum of electronic and zero-point Energies -1115.627076 Eh
Sum of electronic and thermal Energies -1115.606042 Eh
Sum of electronic and thermal Enthalpies -1115.605097 Eh
Sum of electronic and thermal Free Energies -1115.676260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2654 2.3121 -3.3182 12.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5499 -112.7082 -139.5633 24.1708 6.1560 9.1112

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