GENERAL INFO

Title: 000258131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5
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: -661.703889207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4563 0.9482 0.0405 7.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1989 -89.6148 -88.7051 12.0792 0.1534 0.0576

JOB |

Energies

Energy Value Units
SCF Done: -661.703870875 Eh
Zero-point correction 0.220684 Eh
Thermal correction to Energy 0.233887 Eh
Thermal correction to Enthalpy 0.234831 Eh
Thermal correction to Gibbs Free Energy 0.181268 Eh
Sum of electronic and zero-point Energies -661.483187 Eh
Sum of electronic and thermal Energies -661.469984 Eh
Sum of electronic and thermal Enthalpies -661.469040 Eh
Sum of electronic and thermal Free Energies -661.522603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4347 1.1062 0.0020 7.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8428 -89.1299 -88.7062 -12.0595 0.0096 -0.0025

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