GENERAL INFO

Title: 000211449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126253
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: -570.763366554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4142 -1.4538 -0.6952 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7332 -78.2948 -77.2077 -0.8499 -1.7229 0.2768

JOB |

Energies

Energy Value Units
SCF Done: -570.763372700 Eh
Zero-point correction 0.245829 Eh
Thermal correction to Energy 0.259973 Eh
Thermal correction to Enthalpy 0.260917 Eh
Thermal correction to Gibbs Free Energy 0.201757 Eh
Sum of electronic and zero-point Energies -570.517544 Eh
Sum of electronic and thermal Energies -570.503400 Eh
Sum of electronic and thermal Enthalpies -570.502455 Eh
Sum of electronic and thermal Free Energies -570.561616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3753 1.5328 -0.6584 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4325 -78.3232 -77.2225 -1.3487 1.8131 -0.2703

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