GENERAL INFO

Title: 000073779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -436.943336512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7024 4.1601 0.7503 4.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7724 -61.8801 -58.8443 -3.9878 -1.7758 -2.3430

JOB |

Energies

Energy Value Units
SCF Done: -436.943332417 Eh
Zero-point correction 0.171123 Eh
Thermal correction to Energy 0.182827 Eh
Thermal correction to Enthalpy 0.183771 Eh
Thermal correction to Gibbs Free Energy 0.131841 Eh
Sum of electronic and zero-point Energies -436.772209 Eh
Sum of electronic and thermal Energies -436.760506 Eh
Sum of electronic and thermal Enthalpies -436.759562 Eh
Sum of electronic and thermal Free Energies -436.811491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6601 4.0341 1.2856 4.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9172 -62.0034 -59.4387 -3.5773 -0.9665 -2.7508

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