GENERAL INFO

Title: 000019299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12946
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: -643.214472317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5962 3.4064 -1.1886 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0204 -96.7144 -91.8705 11.2236 -13.1244 -6.7480

JOB |

Energies

Energy Value Units
SCF Done: -643.214466581 Eh
Zero-point correction 0.186223 Eh
Thermal correction to Energy 0.200017 Eh
Thermal correction to Enthalpy 0.200961 Eh
Thermal correction to Gibbs Free Energy 0.143327 Eh
Sum of electronic and zero-point Energies -643.028243 Eh
Sum of electronic and thermal Energies -643.014450 Eh
Sum of electronic and thermal Enthalpies -643.013506 Eh
Sum of electronic and thermal Free Energies -643.071139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8643 -1.9097 -2.8118 4.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3564 -92.1542 -94.7262 -12.4741 -13.1389 6.7500

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