GENERAL INFO

Title: 000223708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5
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: -662.934258259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9571 -0.4343 0.6912 4.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5538 -94.9098 -90.9804 -1.2512 -1.6334 0.2844

JOB |

Energies

Energy Value Units
SCF Done: -662.934238129 Eh
Zero-point correction 0.248584 Eh
Thermal correction to Energy 0.262806 Eh
Thermal correction to Enthalpy 0.263751 Eh
Thermal correction to Gibbs Free Energy 0.206870 Eh
Sum of electronic and zero-point Energies -662.685654 Eh
Sum of electronic and thermal Energies -662.671432 Eh
Sum of electronic and thermal Enthalpies -662.670487 Eh
Sum of electronic and thermal Free Energies -662.727368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9937 0.5784 0.1980 4.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3832 -94.6473 -91.6875 -1.0059 -0.0899 -1.1660

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