GENERAL INFO

Title: 000053304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33434
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: -643.351334478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 2.9196 -0.0593 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2835 -84.9943 -92.3296 -0.0851 0.3496 -0.1670

JOB |

Energies

Energy Value Units
SCF Done: -643.351336414 Eh
Zero-point correction 0.193228 Eh
Thermal correction to Energy 0.205194 Eh
Thermal correction to Enthalpy 0.206138 Eh
Thermal correction to Gibbs Free Energy 0.155612 Eh
Sum of electronic and zero-point Energies -643.158109 Eh
Sum of electronic and thermal Energies -643.146143 Eh
Sum of electronic and thermal Enthalpies -643.145198 Eh
Sum of electronic and thermal Free Energies -643.195724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0767 -2.9221 -0.0197 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2928 -85.0285 -92.3361 0.0592 -0.0938 0.0368

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