GENERAL INFO

Title: 000149977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -604.096160518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3437 -1.2227 0.0183 1.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6945 -77.6932 -86.2681 -7.0199 0.3865 -0.1918

JOB |

Energies

Energy Value Units
SCF Done: -604.096157001 Eh
Zero-point correction 0.166878 Eh
Thermal correction to Energy 0.176864 Eh
Thermal correction to Enthalpy 0.177809 Eh
Thermal correction to Gibbs Free Energy 0.131657 Eh
Sum of electronic and zero-point Energies -603.929279 Eh
Sum of electronic and thermal Energies -603.919293 Eh
Sum of electronic and thermal Enthalpies -603.918348 Eh
Sum of electronic and thermal Free Energies -603.964500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3667 -1.2161 -0.0012 1.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4645 -77.9855 -86.2741 -6.5135 -0.0008 0.0061

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