GENERAL INFO

Title: 000276157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N6O4
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: -1134.13411598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4878 -0.2173 1.3427 8.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9054 -146.2056 -130.8177 -2.6054 -8.1793 -3.5334

JOB |

Energies

Energy Value Units
SCF Done: -1134.13412632 Eh
Zero-point correction 0.318786 Eh
Thermal correction to Energy 0.341028 Eh
Thermal correction to Enthalpy 0.341972 Eh
Thermal correction to Gibbs Free Energy 0.265653 Eh
Sum of electronic and zero-point Energies -1133.815340 Eh
Sum of electronic and thermal Energies -1133.793099 Eh
Sum of electronic and thermal Enthalpies -1133.792154 Eh
Sum of electronic and thermal Free Energies -1133.868474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4512 0.5839 1.4598 8.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8825 -145.5896 -130.7370 1.0042 9.4554 5.0438

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