GENERAL INFO

Title: 000206250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N4
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: -570.756103160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3254 -5.4480 -0.0002 6.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4762 -85.1674 -76.9171 -10.8699 -0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.756054155 Eh
Zero-point correction 0.247867 Eh
Thermal correction to Energy 0.260487 Eh
Thermal correction to Enthalpy 0.261431 Eh
Thermal correction to Gibbs Free Energy 0.207590 Eh
Sum of electronic and zero-point Energies -570.508187 Eh
Sum of electronic and thermal Energies -570.495567 Eh
Sum of electronic and thermal Enthalpies -570.494623 Eh
Sum of electronic and thermal Free Energies -570.548464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0204 -5.6768 -0.0002 6.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8287 -87.4482 -76.9169 -11.5903 -0.0002 0.0005

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