GENERAL INFO

Title: 000123421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -149.740091637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 0.1033 0.0000 0.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2997 -21.6886 -18.1315 -2.2284 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -149.740087233 Eh
Zero-point correction 0.054308 Eh
Thermal correction to Energy 0.057573 Eh
Thermal correction to Enthalpy 0.058517 Eh
Thermal correction to Gibbs Free Energy 0.029992 Eh
Sum of electronic and zero-point Energies -149.685780 Eh
Sum of electronic and thermal Energies -149.682515 Eh
Sum of electronic and thermal Enthalpies -149.681570 Eh
Sum of electronic and thermal Free Energies -149.710095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6039 -0.2911 0.0000 0.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2056 -19.8595 -18.1315 -3.8621 0.0000 0.0000

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