GENERAL INFO

Title: 000135748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68710
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: -643.276917386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8797 0.0526 -2.1472 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5120 -92.0107 -80.5886 1.1488 0.6177 -2.5625

JOB |

Energies

Energy Value Units
SCF Done: -643.276928759 Eh
Zero-point correction 0.191065 Eh
Thermal correction to Energy 0.203553 Eh
Thermal correction to Enthalpy 0.204497 Eh
Thermal correction to Gibbs Free Energy 0.150991 Eh
Sum of electronic and zero-point Energies -643.085864 Eh
Sum of electronic and thermal Energies -643.073376 Eh
Sum of electronic and thermal Enthalpies -643.072432 Eh
Sum of electronic and thermal Free Energies -643.125938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9482 -2.0062 -0.2289 4.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1615 -79.6952 -92.5145 -1.8008 -1.6584 -1.0288

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