GENERAL INFO

Title: 000137740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1
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: -209.800358168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7052 -1.6493 -0.2364 4.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6046 -29.9052 -27.9672 -3.7876 0.1006 1.0600

JOB |

Energies

Energy Value Units
SCF Done: -209.800355322 Eh
Zero-point correction 0.077216 Eh
Thermal correction to Energy 0.082816 Eh
Thermal correction to Enthalpy 0.083760 Eh
Thermal correction to Gibbs Free Energy 0.048556 Eh
Sum of electronic and zero-point Energies -209.723140 Eh
Sum of electronic and thermal Energies -209.717539 Eh
Sum of electronic and thermal Enthalpies -209.716595 Eh
Sum of electronic and thermal Free Energies -209.751800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6044 1.7566 0.6543 4.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9619 -29.2627 -29.3305 -4.1214 -2.2653 -1.7870

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