GENERAL INFO

Title: 000069206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42536
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: -397.771255055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0791 1.3348 -0.0085 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4987 -41.7679 -61.9640 0.2419 0.0470 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -397.771249528 Eh
Zero-point correction 0.145353 Eh
Thermal correction to Energy 0.155150 Eh
Thermal correction to Enthalpy 0.156094 Eh
Thermal correction to Gibbs Free Energy 0.111433 Eh
Sum of electronic and zero-point Energies -397.625897 Eh
Sum of electronic and thermal Energies -397.616100 Eh
Sum of electronic and thermal Enthalpies -397.615156 Eh
Sum of electronic and thermal Free Energies -397.659816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 1.3441 0.0085 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5630 -41.8659 -61.9639 -0.2501 0.0468 -0.0072

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