GENERAL INFO

Title: 000136836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2
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: -304.400373911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1231 2.5787 0.0112 2.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1009 -41.3476 -44.3842 4.8470 -0.0446 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -304.400372058 Eh
Zero-point correction 0.123650 Eh
Thermal correction to Energy 0.129344 Eh
Thermal correction to Enthalpy 0.130288 Eh
Thermal correction to Gibbs Free Energy 0.094165 Eh
Sum of electronic and zero-point Energies -304.276722 Eh
Sum of electronic and thermal Energies -304.271028 Eh
Sum of electronic and thermal Enthalpies -304.270084 Eh
Sum of electronic and thermal Free Energies -304.306207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1831 -2.5751 0.0182 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8823 -41.8386 -44.3841 4.6616 0.0344 -0.0098

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