GENERAL INFO

Title: 000256299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5
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: -778.284224187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0784 -2.3517 -0.3749 3.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3944 -93.7491 -105.5122 -3.7981 -1.3857 -6.7920

JOB |

Energies

Energy Value Units
SCF Done: -778.284210078 Eh
Zero-point correction 0.285322 Eh
Thermal correction to Energy 0.302890 Eh
Thermal correction to Enthalpy 0.303834 Eh
Thermal correction to Gibbs Free Energy 0.239902 Eh
Sum of electronic and zero-point Energies -777.998888 Eh
Sum of electronic and thermal Energies -777.981320 Eh
Sum of electronic and thermal Enthalpies -777.980376 Eh
Sum of electronic and thermal Free Energies -778.044308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1410 -2.0672 1.0660 3.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7232 -91.0701 -108.8144 2.7160 -1.6411 2.0605

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