GENERAL INFO

Title: 000007855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -170.586349390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8990 0.6427 0.0000 3.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1358 -20.7014 -24.9938 -1.0011 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -170.586353499 Eh
Zero-point correction 0.049527 Eh
Thermal correction to Energy 0.053724 Eh
Thermal correction to Enthalpy 0.054669 Eh
Thermal correction to Gibbs Free Energy 0.023568 Eh
Sum of electronic and zero-point Energies -170.536826 Eh
Sum of electronic and thermal Energies -170.532629 Eh
Sum of electronic and thermal Enthalpies -170.531685 Eh
Sum of electronic and thermal Free Energies -170.562786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9709 3.4249 0.0000 3.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1807 -25.5134 -24.9939 -2.8752 0.0000 0.0000

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