GENERAL INFO

Title: 000248817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N4
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: -455.413593466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1476 -1.3665 0.4189 2.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2843 -57.2753 -65.0057 4.3555 -4.0788 -1.2586

JOB |

Energies

Energy Value Units
SCF Done: -455.413608299 Eh
Zero-point correction 0.205770 Eh
Thermal correction to Energy 0.218251 Eh
Thermal correction to Enthalpy 0.219195 Eh
Thermal correction to Gibbs Free Energy 0.166495 Eh
Sum of electronic and zero-point Energies -455.207838 Eh
Sum of electronic and thermal Energies -455.195357 Eh
Sum of electronic and thermal Enthalpies -455.194413 Eh
Sum of electronic and thermal Free Energies -455.247113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1630 1.2862 -0.5663 2.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9662 -57.8023 -64.6805 -3.6582 4.5044 -1.9543

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