GENERAL INFO

Title: 000135972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -132.478428419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3006 -1.9258 -0.0001 2.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4238 -17.6256 -17.3579 2.9497 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -132.478425876 Eh
Zero-point correction 0.043466 Eh
Thermal correction to Energy 0.046725 Eh
Thermal correction to Enthalpy 0.047669 Eh
Thermal correction to Gibbs Free Energy 0.019535 Eh
Sum of electronic and zero-point Energies -132.434960 Eh
Sum of electronic and thermal Energies -132.431701 Eh
Sum of electronic and thermal Enthalpies -132.430757 Eh
Sum of electronic and thermal Free Energies -132.458891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5268 2.2634 0.0001 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4085 -20.0132 -17.3578 -2.6187 -0.0001 -0.0002

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