GENERAL INFO

Title: 000033828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 5
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: -626.107151364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9712 2.1391 0.0262 2.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6274 -80.0338 -85.5862 3.5920 3.5491 0.5570

JOB |

Energies

Energy Value Units
SCF Done: -626.107146598 Eh
Zero-point correction 0.262094 Eh
Thermal correction to Energy 0.278161 Eh
Thermal correction to Enthalpy 0.279105 Eh
Thermal correction to Gibbs Free Energy 0.217079 Eh
Sum of electronic and zero-point Energies -625.845053 Eh
Sum of electronic and thermal Energies -625.828986 Eh
Sum of electronic and thermal Enthalpies -625.828042 Eh
Sum of electronic and thermal Free Energies -625.890068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0937 -2.0690 -0.2104 2.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9230 -79.5743 -86.0311 4.5452 -2.0994 0.3299

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