GENERAL INFO

Title: 000224989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4
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: -453.043857313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8886 -3.8625 0.0113 4.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7441 -52.2976 -59.5969 5.6109 0.0199 -0.2778

JOB |

Energies

Energy Value Units
SCF Done: -453.043858191 Eh
Zero-point correction 0.162956 Eh
Thermal correction to Energy 0.172457 Eh
Thermal correction to Enthalpy 0.173401 Eh
Thermal correction to Gibbs Free Energy 0.127234 Eh
Sum of electronic and zero-point Energies -452.880902 Eh
Sum of electronic and thermal Energies -452.871401 Eh
Sum of electronic and thermal Enthalpies -452.870457 Eh
Sum of electronic and thermal Free Energies -452.916624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7995 3.9275 -0.0006 4.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4501 -52.9956 -59.6008 -6.6582 0.0029 -0.0041

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