GENERAL INFO

Title: 000267678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5
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: -507.153703838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 2.4351 0.9233 2.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5419 -54.1945 -65.4528 -5.6356 -4.0505 -1.1616

JOB |

Energies

Energy Value Units
SCF Done: -507.153701942 Eh
Zero-point correction 0.159794 Eh
Thermal correction to Energy 0.169532 Eh
Thermal correction to Enthalpy 0.170476 Eh
Thermal correction to Gibbs Free Energy 0.125267 Eh
Sum of electronic and zero-point Energies -506.993908 Eh
Sum of electronic and thermal Energies -506.984170 Eh
Sum of electronic and thermal Enthalpies -506.983225 Eh
Sum of electronic and thermal Free Energies -507.028435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5596 2.4013 -0.9907 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4320 -53.8911 -65.9192 5.1652 -3.8509 1.1786

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