GENERAL INFO

Title: 000299630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N4
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: -494.588055654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3338 0.8288 -1.0013 1.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3972 -67.7589 -69.7610 -2.2486 -0.1520 1.8327

JOB |

Energies

Energy Value Units
SCF Done: -494.588057254 Eh
Zero-point correction 0.230658 Eh
Thermal correction to Energy 0.244825 Eh
Thermal correction to Enthalpy 0.245769 Eh
Thermal correction to Gibbs Free Energy 0.189876 Eh
Sum of electronic and zero-point Energies -494.357399 Eh
Sum of electronic and thermal Energies -494.343232 Eh
Sum of electronic and thermal Enthalpies -494.342288 Eh
Sum of electronic and thermal Free Energies -494.398181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -0.1835 1.3278 1.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2313 -65.8797 -70.4885 4.3802 0.5933 0.6530

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