GENERAL INFO

Title: 000075180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -643.281001128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7164 -1.0058 0.0003 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6229 -77.3542 -92.8331 8.2230 -0.0022 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -643.281000475 Eh
Zero-point correction 0.191706 Eh
Thermal correction to Energy 0.203783 Eh
Thermal correction to Enthalpy 0.204727 Eh
Thermal correction to Gibbs Free Energy 0.151844 Eh
Sum of electronic and zero-point Energies -643.089295 Eh
Sum of electronic and thermal Energies -643.077218 Eh
Sum of electronic and thermal Enthalpies -643.076274 Eh
Sum of electronic and thermal Free Energies -643.129157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7186 -1.0019 0.0003 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5658 -77.4045 -92.8331 8.1842 -0.0020 0.0000

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