GENERAL INFO

Title: 000140752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4
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: -527.901054855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0877 -5.0162 -0.0046 7.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1382 -73.4981 -62.1847 -8.6976 -0.0085 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -527.901047027 Eh
Zero-point correction 0.150963 Eh
Thermal correction to Energy 0.159341 Eh
Thermal correction to Enthalpy 0.160285 Eh
Thermal correction to Gibbs Free Energy 0.116876 Eh
Sum of electronic and zero-point Energies -527.750084 Eh
Sum of electronic and thermal Energies -527.741706 Eh
Sum of electronic and thermal Enthalpies -527.740762 Eh
Sum of electronic and thermal Free Energies -527.784171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9979 5.1058 -0.0010 7.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5716 -74.4654 -62.1849 -8.9649 0.0008 0.0020

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