GENERAL INFO

Title: 000074859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41798
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: -303.210814602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4273 -0.0008 -0.0541 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8538 -44.8283 -42.3519 0.0014 0.0745 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -303.210814590 Eh
Zero-point correction 0.101775 Eh
Thermal correction to Energy 0.108001 Eh
Thermal correction to Enthalpy 0.108945 Eh
Thermal correction to Gibbs Free Energy 0.070224 Eh
Sum of electronic and zero-point Energies -303.109040 Eh
Sum of electronic and thermal Energies -303.102814 Eh
Sum of electronic and thermal Enthalpies -303.101870 Eh
Sum of electronic and thermal Free Energies -303.140590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4272 -0.0006 0.0591 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4667 -44.8283 -42.3515 -0.0011 0.0808 0.0001

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