GENERAL INFO

Title: 000019298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12953
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: -643.214047628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2187 -1.8945 -2.8057 4.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8740 -95.1351 -91.6510 -6.8469 -15.2008 5.5938

JOB |

Energies

Energy Value Units
SCF Done: -643.214049693 Eh
Zero-point correction 0.186376 Eh
Thermal correction to Energy 0.201014 Eh
Thermal correction to Enthalpy 0.201959 Eh
Thermal correction to Gibbs Free Energy 0.141804 Eh
Sum of electronic and zero-point Energies -643.027674 Eh
Sum of electronic and thermal Energies -643.013035 Eh
Sum of electronic and thermal Enthalpies -643.012091 Eh
Sum of electronic and thermal Free Energies -643.072246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2788 -2.1169 -2.5910 4.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8224 -90.2452 -95.9431 -12.3239 -11.5978 6.5194

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