GENERAL INFO

Title: 000155857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95801
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: -643.244367149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0432 3.2974 1.4418 4.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1618 -84.7641 -87.7331 -6.1208 3.9720 -2.9520

JOB |

Energies

Energy Value Units
SCF Done: -643.244361930 Eh
Zero-point correction 0.190248 Eh
Thermal correction to Energy 0.202437 Eh
Thermal correction to Enthalpy 0.203381 Eh
Thermal correction to Gibbs Free Energy 0.152711 Eh
Sum of electronic and zero-point Energies -643.054114 Eh
Sum of electronic and thermal Energies -643.041925 Eh
Sum of electronic and thermal Enthalpies -643.040981 Eh
Sum of electronic and thermal Free Energies -643.091651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2499 -2.9101 1.8955 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5893 -85.0029 -88.8180 -5.2820 -3.4725 2.4330

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