GENERAL INFO

Title: 000255417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5
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: -662.950590539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5627 0.6619 0.0279 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6485 -92.0998 -91.2685 4.7116 0.0663 0.0945

JOB |

Energies

Energy Value Units
SCF Done: -662.950590566 Eh
Zero-point correction 0.247463 Eh
Thermal correction to Energy 0.262426 Eh
Thermal correction to Enthalpy 0.263370 Eh
Thermal correction to Gibbs Free Energy 0.203954 Eh
Sum of electronic and zero-point Energies -662.703127 Eh
Sum of electronic and thermal Energies -662.688164 Eh
Sum of electronic and thermal Enthalpies -662.687220 Eh
Sum of electronic and thermal Free Energies -662.746636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5631 -0.6602 -0.0195 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0595 -92.0871 -91.2683 -4.6230 -0.0700 0.0847

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