GENERAL INFO

Title: 000221088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5
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: -623.689532054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5436 -1.7046 -0.0074 3.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8435 -87.9742 -85.1386 -3.0685 -0.0272 0.0551

JOB |

Energies

Energy Value Units
SCF Done: -623.689532801 Eh
Zero-point correction 0.220656 Eh
Thermal correction to Energy 0.233738 Eh
Thermal correction to Enthalpy 0.234682 Eh
Thermal correction to Gibbs Free Energy 0.179665 Eh
Sum of electronic and zero-point Energies -623.468876 Eh
Sum of electronic and thermal Energies -623.455795 Eh
Sum of electronic and thermal Enthalpies -623.454850 Eh
Sum of electronic and thermal Free Energies -623.509867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5431 -1.7057 -0.0219 3.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4964 -88.0794 -85.1383 -2.5632 -0.0479 0.0604

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