GENERAL INFO

Title: 000138528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72035
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: -343.670411911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4768 -1.1535 -0.0808 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9487 -46.9821 -50.5149 -5.8981 -0.0080 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -343.670433412 Eh
Zero-point correction 0.151138 Eh
Thermal correction to Energy 0.159479 Eh
Thermal correction to Enthalpy 0.160423 Eh
Thermal correction to Gibbs Free Energy 0.117974 Eh
Sum of electronic and zero-point Energies -343.519295 Eh
Sum of electronic and thermal Energies -343.510954 Eh
Sum of electronic and thermal Enthalpies -343.510010 Eh
Sum of electronic and thermal Free Energies -343.552459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4061 1.2971 0.0110 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3524 -47.8042 -50.5135 5.7807 0.0029 0.0116

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