GENERAL INFO

Title: 000070746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 6
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: -482.694779665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 4.9825 -0.0004 4.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7590 -56.1850 -58.5383 1.8789 0.0027 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -482.694777282 Eh
Zero-point correction 0.097515 Eh
Thermal correction to Energy 0.104526 Eh
Thermal correction to Enthalpy 0.105470 Eh
Thermal correction to Gibbs Free Energy 0.065927 Eh
Sum of electronic and zero-point Energies -482.597262 Eh
Sum of electronic and thermal Energies -482.590251 Eh
Sum of electronic and thermal Enthalpies -482.589307 Eh
Sum of electronic and thermal Free Energies -482.628850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1755 -4.9911 0.0004 4.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6467 -57.0345 -58.5383 -1.7174 -0.0027 0.0004

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