GENERAL INFO

Title: 000223456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N5
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: -627.222967845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3348 -0.7121 -0.9970 2.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7359 -76.5498 -88.2457 2.9236 3.5857 -3.5510

JOB |

Energies

Energy Value Units
SCF Done: -627.222976103 Eh
Zero-point correction 0.283778 Eh
Thermal correction to Energy 0.299715 Eh
Thermal correction to Enthalpy 0.300659 Eh
Thermal correction to Gibbs Free Energy 0.239944 Eh
Sum of electronic and zero-point Energies -626.939198 Eh
Sum of electronic and thermal Energies -626.923261 Eh
Sum of electronic and thermal Enthalpies -626.922317 Eh
Sum of electronic and thermal Free Energies -626.983032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8192 -1.5901 1.0553 2.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8062 -81.7723 -88.4776 -8.1564 1.9549 4.9230

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