GENERAL INFO

Title: 000178030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -624.808598218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1000 -2.9310 0.7761 3.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2932 -87.3481 -85.3066 -10.2494 -1.2361 -0.7999

JOB |

Energies

Energy Value Units
SCF Done: -624.808605857 Eh
Zero-point correction 0.240071 Eh
Thermal correction to Energy 0.253752 Eh
Thermal correction to Enthalpy 0.254696 Eh
Thermal correction to Gibbs Free Energy 0.198829 Eh
Sum of electronic and zero-point Energies -624.568535 Eh
Sum of electronic and thermal Energies -624.554854 Eh
Sum of electronic and thermal Enthalpies -624.553910 Eh
Sum of electronic and thermal Free Energies -624.609777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 2.8824 -0.9385 3.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2122 -87.7710 -85.2490 10.2655 0.7138 -0.5594

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