GENERAL INFO

Title: 000250843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3
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: -397.729729935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5019 -2.4781 -1.5448 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5402 -51.1556 -55.3510 -3.5524 -1.5993 0.8805

JOB |

Energies

Energy Value Units
SCF Done: -397.729718484 Eh
Zero-point correction 0.147381 Eh
Thermal correction to Energy 0.155962 Eh
Thermal correction to Enthalpy 0.156907 Eh
Thermal correction to Gibbs Free Energy 0.114396 Eh
Sum of electronic and zero-point Energies -397.582338 Eh
Sum of electronic and thermal Energies -397.573756 Eh
Sum of electronic and thermal Enthalpies -397.572812 Eh
Sum of electronic and thermal Free Energies -397.615322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4306 2.8162 0.8140 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3090 -53.1806 -55.2242 2.5927 0.6035 0.0036

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