GENERAL INFO

Title: 000006061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -150.956488748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3793 -0.2751 1.7003 1.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1479 -20.9249 -18.5424 -0.3643 0.6810 -0.5492

JOB |

Energies

Energy Value Units
SCF Done: -150.956487031 Eh
Zero-point correction 0.078768 Eh
Thermal correction to Energy 0.083348 Eh
Thermal correction to Enthalpy 0.084292 Eh
Thermal correction to Gibbs Free Energy 0.053271 Eh
Sum of electronic and zero-point Energies -150.877719 Eh
Sum of electronic and thermal Energies -150.873139 Eh
Sum of electronic and thermal Enthalpies -150.872195 Eh
Sum of electronic and thermal Free Energies -150.903216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5138 0.5394 1.5988 1.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0472 -20.7087 -19.2990 -0.3555 -0.3732 0.7888

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