GENERAL INFO

Title: 000075408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49072
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: -150.992414417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3226 0.2471 -1.1677 1.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2823 -19.2619 -17.7417 3.2678 -0.2276 -1.3789

JOB |

Energies

Energy Value Units
SCF Done: -150.992409151 Eh
Zero-point correction 0.079600 Eh
Thermal correction to Energy 0.084228 Eh
Thermal correction to Enthalpy 0.085172 Eh
Thermal correction to Gibbs Free Energy 0.053953 Eh
Sum of electronic and zero-point Energies -150.912809 Eh
Sum of electronic and thermal Energies -150.908181 Eh
Sum of electronic and thermal Enthalpies -150.907237 Eh
Sum of electronic and thermal Free Energies -150.938456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3667 -0.4205 1.0626 1.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9348 -19.5882 -18.0226 -3.2884 0.1155 -1.6232

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