GENERAL INFO

Title: 000033384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -662.919716321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0287 1.9751 -0.0783 1.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7728 -90.0716 -86.7509 -0.1241 2.5913 0.3201

JOB |

Energies

Energy Value Units
SCF Done: -662.919700384 Eh
Zero-point correction 0.244494 Eh
Thermal correction to Energy 0.259672 Eh
Thermal correction to Enthalpy 0.260616 Eh
Thermal correction to Gibbs Free Energy 0.199770 Eh
Sum of electronic and zero-point Energies -662.675206 Eh
Sum of electronic and thermal Energies -662.660029 Eh
Sum of electronic and thermal Enthalpies -662.659085 Eh
Sum of electronic and thermal Free Energies -662.719930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -1.9752 0.0786 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4541 -90.2238 -87.0671 0.0425 -2.0178 0.3332

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