GENERAL INFO

Title: 000144438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -494.563968124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3817 0.0000 0.0000 0.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2828 -60.2628 -74.6062 0.0000 -0.0002 -1.7169

JOB |

Energies

Energy Value Units
SCF Done: -494.563967532 Eh
Zero-point correction 0.236794 Eh
Thermal correction to Energy 0.247585 Eh
Thermal correction to Enthalpy 0.248529 Eh
Thermal correction to Gibbs Free Energy 0.201207 Eh
Sum of electronic and zero-point Energies -494.327174 Eh
Sum of electronic and thermal Energies -494.316382 Eh
Sum of electronic and thermal Enthalpies -494.315438 Eh
Sum of electronic and thermal Free Energies -494.362761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3816 0.0000 0.0000 0.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2525 -60.1980 -74.6711 0.0000 0.0000 1.4194

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