GENERAL INFO

Title: 000070487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 6
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: -485.155030227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 0.0332 0.3715 2.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8604 -47.6991 -62.7711 -0.1376 -0.5863 0.6204

JOB |

Energies

Energy Value Units
SCF Done: -485.155029517 Eh
Zero-point correction 0.141764 Eh
Thermal correction to Energy 0.151756 Eh
Thermal correction to Enthalpy 0.152700 Eh
Thermal correction to Gibbs Free Energy 0.107736 Eh
Sum of electronic and zero-point Energies -485.013266 Eh
Sum of electronic and thermal Energies -485.003273 Eh
Sum of electronic and thermal Enthalpies -485.002329 Eh
Sum of electronic and thermal Free Energies -485.047293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1498 0.0043 -0.2833 2.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3036 -47.6783 -62.8173 -0.0111 -0.2826 0.0063

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