GENERAL INFO

Title: 000254042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N3
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: -477.428184994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0366 -0.0152 -0.2609 1.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1873 -67.7897 -69.3218 -5.3820 -1.1707 2.7964

JOB |

Energies

Energy Value Units
SCF Done: -477.428187244 Eh
Zero-point correction 0.225084 Eh
Thermal correction to Energy 0.237205 Eh
Thermal correction to Enthalpy 0.238149 Eh
Thermal correction to Gibbs Free Energy 0.184544 Eh
Sum of electronic and zero-point Energies -477.203103 Eh
Sum of electronic and thermal Energies -477.190982 Eh
Sum of electronic and thermal Enthalpies -477.190038 Eh
Sum of electronic and thermal Free Energies -477.243643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0360 -0.1644 0.2061 1.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4926 -71.2210 -66.0053 3.4304 4.3042 1.2364

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