GENERAL INFO

Title: 000166734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103549
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: -303.137137233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9983 -1.1199 -0.0012 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4558 -31.4944 -45.7031 2.8430 -0.0029 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -303.137152417 Eh
Zero-point correction 0.101503 Eh
Thermal correction to Energy 0.106783 Eh
Thermal correction to Enthalpy 0.107727 Eh
Thermal correction to Gibbs Free Energy 0.072693 Eh
Sum of electronic and zero-point Energies -303.035649 Eh
Sum of electronic and thermal Energies -303.030369 Eh
Sum of electronic and thermal Enthalpies -303.029425 Eh
Sum of electronic and thermal Free Energies -303.064460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0636 1.4987 0.0012 1.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0745 -37.9273 -45.7038 -4.9352 -0.0017 0.0070

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