GENERAL INFO

Title: 000078261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -453.061614283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -0.0029 -0.0005 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3229 -43.6937 -65.7592 0.0035 -0.0116 -0.0961

JOB |

Energies

Energy Value Units
SCF Done: -453.061614282 Eh
Zero-point correction 0.164000 Eh
Thermal correction to Energy 0.174637 Eh
Thermal correction to Enthalpy 0.175581 Eh
Thermal correction to Gibbs Free Energy 0.129064 Eh
Sum of electronic and zero-point Energies -452.897614 Eh
Sum of electronic and thermal Energies -452.886978 Eh
Sum of electronic and thermal Enthalpies -452.886033 Eh
Sum of electronic and thermal Free Energies -452.932550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -0.0029 -0.0005 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3229 -43.6937 -65.7592 0.0036 -0.0116 -0.0961

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