GENERAL INFO

Title: 000103907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3
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: -397.791481766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3169 -0.0198 -0.0178 0.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8566 -47.1503 -58.9800 3.3729 -0.0689 -0.2874

JOB |

Energies

Energy Value Units
SCF Done: -397.791477131 Eh
Zero-point correction 0.146883 Eh
Thermal correction to Energy 0.155918 Eh
Thermal correction to Enthalpy 0.156863 Eh
Thermal correction to Gibbs Free Energy 0.113963 Eh
Sum of electronic and zero-point Energies -397.644594 Eh
Sum of electronic and thermal Energies -397.635559 Eh
Sum of electronic and thermal Enthalpies -397.634614 Eh
Sum of electronic and thermal Free Energies -397.677514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3164 0.0266 -0.0162 0.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0376 -46.9841 -58.9844 3.6007 0.1126 -0.0039

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