GENERAL INFO

Title: 000222763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132405
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: -397.770838326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4803 -0.9361 0.0128 1.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0072 -57.4562 -55.8786 -3.3114 -0.3603 0.0425

JOB |

Energies

Energy Value Units
SCF Done: -397.770841327 Eh
Zero-point correction 0.145404 Eh
Thermal correction to Energy 0.154571 Eh
Thermal correction to Enthalpy 0.155515 Eh
Thermal correction to Gibbs Free Energy 0.111585 Eh
Sum of electronic and zero-point Energies -397.625437 Eh
Sum of electronic and thermal Energies -397.616270 Eh
Sum of electronic and thermal Enthalpies -397.615326 Eh
Sum of electronic and thermal Free Energies -397.659256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4767 0.9418 0.0130 1.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8716 -57.5397 -55.8847 3.2457 -0.0508 0.0113

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