GENERAL INFO

Title: 000227512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5
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: -702.190615771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0525 -1.5134 1.2709 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9644 -99.1107 -94.1632 -4.0355 5.6335 -1.8889

JOB |

Energies

Energy Value Units
SCF Done: -702.190575144 Eh
Zero-point correction 0.275634 Eh
Thermal correction to Energy 0.290959 Eh
Thermal correction to Enthalpy 0.291903 Eh
Thermal correction to Gibbs Free Energy 0.231811 Eh
Sum of electronic and zero-point Energies -701.914941 Eh
Sum of electronic and thermal Energies -701.899616 Eh
Sum of electronic and thermal Enthalpies -701.898672 Eh
Sum of electronic and thermal Free Energies -701.958765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9805 -2.0468 -0.0676 2.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4464 -95.3991 -97.8334 6.1238 1.8233 2.8453

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