GENERAL INFO

Title: 000006342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3728
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: -132.561746068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9706 0.0003 0.0001 3.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3173 -17.4982 -17.4978 0.0002 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -132.561746432 Eh
Zero-point correction 0.044361 Eh
Thermal correction to Energy 0.047994 Eh
Thermal correction to Enthalpy 0.048939 Eh
Thermal correction to Gibbs Free Energy 0.020286 Eh
Sum of electronic and zero-point Energies -132.517385 Eh
Sum of electronic and thermal Energies -132.513752 Eh
Sum of electronic and thermal Enthalpies -132.512808 Eh
Sum of electronic and thermal Free Energies -132.541460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9706 -0.0001 0.0000 3.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7147 -17.4977 -17.4983 0.0003 -0.0002 0.0000

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