GENERAL INFO

Title: 000292205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181268
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: -397.709093713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1531 1.0459 1.0817 5.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7975 -52.7444 -54.2338 1.7996 -6.8662 7.0724

JOB |

Energies

Energy Value Units
SCF Done: -397.709093742 Eh
Zero-point correction 0.146794 Eh
Thermal correction to Energy 0.155257 Eh
Thermal correction to Enthalpy 0.156201 Eh
Thermal correction to Gibbs Free Energy 0.113623 Eh
Sum of electronic and zero-point Energies -397.562300 Eh
Sum of electronic and thermal Energies -397.553837 Eh
Sum of electronic and thermal Enthalpies -397.552893 Eh
Sum of electronic and thermal Free Energies -397.595471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9157 -1.8482 1.1121 5.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5976 -52.7437 -54.0707 0.3122 8.1285 -5.8048

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