GENERAL INFO

Title: 000023742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -303.173038293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.5757 -0.0005 4.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2314 -42.5218 -38.1490 -0.0001 0.0101 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -303.173038293 Eh
Zero-point correction 0.098311 Eh
Thermal correction to Energy 0.106138 Eh
Thermal correction to Enthalpy 0.107082 Eh
Thermal correction to Gibbs Free Energy 0.066720 Eh
Sum of electronic and zero-point Energies -303.074727 Eh
Sum of electronic and thermal Energies -303.066901 Eh
Sum of electronic and thermal Enthalpies -303.065956 Eh
Sum of electronic and thermal Free Energies -303.106318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.5757 0.0007 4.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2314 -43.7741 -38.1490 0.0005 -0.0009 -0.0007

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