GENERAL INFO

Title: 000139158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71490
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: -304.413502927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6375 1.4724 0.0003 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8868 -34.4196 -44.3058 -0.1376 -0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -304.413502745 Eh
Zero-point correction 0.124112 Eh
Thermal correction to Energy 0.131224 Eh
Thermal correction to Enthalpy 0.132168 Eh
Thermal correction to Gibbs Free Energy 0.092970 Eh
Sum of electronic and zero-point Energies -304.289391 Eh
Sum of electronic and thermal Energies -304.282279 Eh
Sum of electronic and thermal Enthalpies -304.281334 Eh
Sum of electronic and thermal Free Energies -304.320532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5762 1.6531 0.0003 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9400 -34.5439 -44.3058 -0.9524 -0.0011 -0.0002

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