GENERAL INFO

Title: 000154685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97513
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: -643.346936263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9674 5.9300 0.0000 7.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3812 -85.3543 -92.3207 -7.7204 -0.0014 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -643.346928557 Eh
Zero-point correction 0.193131 Eh
Thermal correction to Energy 0.204511 Eh
Thermal correction to Enthalpy 0.205455 Eh
Thermal correction to Gibbs Free Energy 0.156164 Eh
Sum of electronic and zero-point Energies -643.153797 Eh
Sum of electronic and thermal Energies -643.142417 Eh
Sum of electronic and thermal Enthalpies -643.141473 Eh
Sum of electronic and thermal Free Energies -643.190765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0974 5.8188 0.0000 7.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2605 -86.2930 -92.3205 -6.0061 -0.0004 0.0005

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