GENERAL INFO

Title: 000256253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163019
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: -482.632673603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0294 0.8657 0.0000 10.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5437 -60.0685 -58.6056 -3.3702 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -482.632674108 Eh
Zero-point correction 0.094367 Eh
Thermal correction to Energy 0.101664 Eh
Thermal correction to Enthalpy 0.102609 Eh
Thermal correction to Gibbs Free Energy 0.062638 Eh
Sum of electronic and zero-point Energies -482.538307 Eh
Sum of electronic and thermal Energies -482.531010 Eh
Sum of electronic and thermal Enthalpies -482.530066 Eh
Sum of electronic and thermal Free Energies -482.570036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0398 -0.7345 0.0000 10.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2936 -60.1637 -58.6056 -3.1318 0.0000 0.0003

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