GENERAL INFO

Title: 000265484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5
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: -660.590581078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4239 -2.2641 -0.0885 2.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7409 -72.1721 -88.0904 -0.5735 -1.5172 7.3779

JOB |

Energies

Energy Value Units
SCF Done: -660.590547191 Eh
Zero-point correction 0.204821 Eh
Thermal correction to Energy 0.217825 Eh
Thermal correction to Enthalpy 0.218769 Eh
Thermal correction to Gibbs Free Energy 0.165884 Eh
Sum of electronic and zero-point Energies -660.385726 Eh
Sum of electronic and thermal Energies -660.372723 Eh
Sum of electronic and thermal Enthalpies -660.371778 Eh
Sum of electronic and thermal Free Energies -660.424664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4544 -2.1434 0.7162 2.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8208 -69.4283 -91.0168 -0.9408 -1.5036 0.3538

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