GENERAL INFO

Title: 000269749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N6
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: -482.642903084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2650 1.7831 0.0003 8.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0962 -55.6845 -58.6423 4.7071 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -482.642897407 Eh
Zero-point correction 0.095131 Eh
Thermal correction to Energy 0.102251 Eh
Thermal correction to Enthalpy 0.103196 Eh
Thermal correction to Gibbs Free Energy 0.063523 Eh
Sum of electronic and zero-point Energies -482.547766 Eh
Sum of electronic and thermal Energies -482.540646 Eh
Sum of electronic and thermal Enthalpies -482.539702 Eh
Sum of electronic and thermal Free Energies -482.579375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3252 -1.4774 0.0003 8.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9485 -56.1446 -58.6424 4.2849 -0.0001 -0.0003

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