GENERAL INFO

Title: 000019426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15536
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: -303.172068090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 3.3448 2.7644 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3277 -41.7703 -39.0564 -1.3882 0.8542 -1.8274

JOB |

Energies

Energy Value Units
SCF Done: -303.172053952 Eh
Zero-point correction 0.099095 Eh
Thermal correction to Energy 0.106746 Eh
Thermal correction to Enthalpy 0.107690 Eh
Thermal correction to Gibbs Free Energy 0.067106 Eh
Sum of electronic and zero-point Energies -303.072959 Eh
Sum of electronic and thermal Energies -303.065308 Eh
Sum of electronic and thermal Enthalpies -303.064364 Eh
Sum of electronic and thermal Free Energies -303.104948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 3.2492 2.8818 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4920 -42.5530 -39.1716 -0.2033 0.0559 -2.4590

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