GENERAL INFO

Title: 000143537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2
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: -343.601413016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7745 -1.7392 -0.9251 4.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9015 -46.8101 -47.3745 -6.3778 1.0009 0.3193

JOB |

Energies

Energy Value Units
SCF Done: -343.601409494 Eh
Zero-point correction 0.151033 Eh
Thermal correction to Energy 0.159872 Eh
Thermal correction to Enthalpy 0.160816 Eh
Thermal correction to Gibbs Free Energy 0.116502 Eh
Sum of electronic and zero-point Energies -343.450376 Eh
Sum of electronic and thermal Energies -343.441538 Eh
Sum of electronic and thermal Enthalpies -343.440594 Eh
Sum of electronic and thermal Free Energies -343.484908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8293 -1.8314 0.3322 4.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9403 -46.5472 -47.7692 5.9625 3.4811 -0.4879

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