GENERAL INFO

Title: 000066762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39156
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: -453.052382756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0779 -2.0519 -0.0737 2.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1757 -55.5110 -58.8288 1.4027 -1.3189 -1.1970

JOB |

Energies

Energy Value Units
SCF Done: -453.052379220 Eh
Zero-point correction 0.163088 Eh
Thermal correction to Energy 0.173477 Eh
Thermal correction to Enthalpy 0.174421 Eh
Thermal correction to Gibbs Free Energy 0.127157 Eh
Sum of electronic and zero-point Energies -452.889292 Eh
Sum of electronic and thermal Energies -452.878902 Eh
Sum of electronic and thermal Enthalpies -452.877958 Eh
Sum of electronic and thermal Free Energies -452.925222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0558 2.0753 0.0080 2.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6100 -55.4473 -58.7496 -1.1174 1.1847 -1.2795

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