GENERAL INFO

Title: 000037417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4
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: -608.827984984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 -1.5002 0.7708 2.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5197 -81.4954 -81.9931 -4.6294 9.1154 -3.6462

JOB |

Energies

Energy Value Units
SCF Done: -608.827941570 Eh
Zero-point correction 0.253651 Eh
Thermal correction to Energy 0.268383 Eh
Thermal correction to Enthalpy 0.269327 Eh
Thermal correction to Gibbs Free Energy 0.208565 Eh
Sum of electronic and zero-point Energies -608.574290 Eh
Sum of electronic and thermal Energies -608.559559 Eh
Sum of electronic and thermal Enthalpies -608.558614 Eh
Sum of electronic and thermal Free Energies -608.619377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6586 1.6737 -0.2412 2.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3799 -78.0877 -85.2493 -8.7830 -4.9553 1.0743

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