GENERAL INFO

Title: 000136691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69393
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: -603.991897062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2598 -78.0453 -86.2746 -1.1115 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -603.991895463 Eh
Zero-point correction 0.163998 Eh
Thermal correction to Energy 0.174009 Eh
Thermal correction to Enthalpy 0.174954 Eh
Thermal correction to Gibbs Free Energy 0.128244 Eh
Sum of electronic and zero-point Energies -603.827897 Eh
Sum of electronic and thermal Energies -603.817886 Eh
Sum of electronic and thermal Enthalpies -603.816942 Eh
Sum of electronic and thermal Free Energies -603.863652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2486 -78.0566 -86.2746 1.0120 -0.0005 -0.0003

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