GENERAL INFO

Title: 000245585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152330
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: -702.136784524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5044 6.6255 0.4497 6.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7498 -102.5761 -95.9298 0.3660 -9.6762 -2.3571

JOB |

Energies

Energy Value Units
SCF Done: -702.136753713 Eh
Zero-point correction 0.275142 Eh
Thermal correction to Energy 0.291015 Eh
Thermal correction to Enthalpy 0.291959 Eh
Thermal correction to Gibbs Free Energy 0.227011 Eh
Sum of electronic and zero-point Energies -701.861612 Eh
Sum of electronic and thermal Energies -701.845739 Eh
Sum of electronic and thermal Enthalpies -701.844794 Eh
Sum of electronic and thermal Free Energies -701.909743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 6.5640 1.0437 6.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9535 -102.8742 -97.2208 1.0247 -11.0283 -2.9949

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