GENERAL INFO

Title: 000138122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70447
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: -132.522869517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0348 0.6517 -1.5823 1.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8515 -18.1717 -19.8503 0.7028 -2.6888 1.9684

JOB |

Energies

Energy Value Units
SCF Done: -132.522867441 Eh
Zero-point correction 0.042578 Eh
Thermal correction to Energy 0.046266 Eh
Thermal correction to Enthalpy 0.047211 Eh
Thermal correction to Gibbs Free Energy 0.018694 Eh
Sum of electronic and zero-point Energies -132.480289 Eh
Sum of electronic and thermal Energies -132.476601 Eh
Sum of electronic and thermal Enthalpies -132.475657 Eh
Sum of electronic and thermal Free Energies -132.504173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1955 -0.0086 1.7004 1.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3893 -17.0937 -19.9950 -0.0203 3.4045 0.0053

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