GENERAL INFO

Title: 000290687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N6O5
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: -1133.13009992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9872 1.0718 2.5887 4.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8040 -104.6178 -128.3202 2.3228 -9.4500 2.8144

JOB |

Energies

Energy Value Units
SCF Done: -1133.13010551 Eh
Zero-point correction 0.310278 Eh
Thermal correction to Energy 0.333195 Eh
Thermal correction to Enthalpy 0.334139 Eh
Thermal correction to Gibbs Free Energy 0.256661 Eh
Sum of electronic and zero-point Energies -1132.819827 Eh
Sum of electronic and thermal Energies -1132.796911 Eh
Sum of electronic and thermal Enthalpies -1132.795966 Eh
Sum of electronic and thermal Free Energies -1132.873445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0638 1.6903 -2.0924 4.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1798 -109.5908 -122.3016 6.4010 -8.6420 9.3005

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