GENERAL INFO

Title: 000082736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52091
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: -304.383212195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1577 3.2315 -0.0127 3.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8976 -42.2450 -44.6464 -1.1919 -0.0175 -0.0406

JOB |

Energies

Energy Value Units
SCF Done: -304.383211030 Eh
Zero-point correction 0.123599 Eh
Thermal correction to Energy 0.129960 Eh
Thermal correction to Enthalpy 0.130904 Eh
Thermal correction to Gibbs Free Energy 0.093293 Eh
Sum of electronic and zero-point Energies -304.259612 Eh
Sum of electronic and thermal Energies -304.253251 Eh
Sum of electronic and thermal Enthalpies -304.252307 Eh
Sum of electronic and thermal Free Energies -304.289918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 3.2324 0.0080 3.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9214 -42.7266 -44.6464 1.1074 -0.0224 0.0365

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