GENERAL INFO

Title: 000276756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N8
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: -594.521328454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9502 1.7001 -1.2101 6.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0752 -64.1219 -67.5969 7.6249 -7.0474 -9.1249

JOB |

Energies

Energy Value Units
SCF Done: -594.521324854 Eh
Zero-point correction 0.151954 Eh
Thermal correction to Energy 0.162832 Eh
Thermal correction to Enthalpy 0.163776 Eh
Thermal correction to Gibbs Free Energy 0.115180 Eh
Sum of electronic and zero-point Energies -594.369371 Eh
Sum of electronic and thermal Energies -594.358493 Eh
Sum of electronic and thermal Enthalpies -594.357549 Eh
Sum of electronic and thermal Free Energies -594.406145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9926 -1.9607 0.0155 6.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4970 -56.7932 -75.1076 10.3486 -0.0733 -0.0062

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