GENERAL INFO

Title: 000053302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33431
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: -643.350666492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2481 2.7868 0.0669 3.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2082 -84.1010 -92.3225 -0.2289 0.3054 0.1739

JOB |

Energies

Energy Value Units
SCF Done: -643.350666870 Eh
Zero-point correction 0.193461 Eh
Thermal correction to Energy 0.205260 Eh
Thermal correction to Enthalpy 0.206204 Eh
Thermal correction to Gibbs Free Energy 0.156279 Eh
Sum of electronic and zero-point Energies -643.157206 Eh
Sum of electronic and thermal Energies -643.145407 Eh
Sum of electronic and thermal Enthalpies -643.144463 Eh
Sum of electronic and thermal Free Energies -643.194388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2496 2.7864 -0.0066 3.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6504 -84.2611 -92.3287 -0.5786 -0.0258 -0.0235

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