GENERAL INFO

Title: 000053303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33427
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: -643.352716610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6734 2.3640 0.0466 2.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7790 -81.5652 -92.3573 1.5126 0.3642 0.1720

JOB |

Energies

Energy Value Units
SCF Done: -643.352717258 Eh
Zero-point correction 0.193068 Eh
Thermal correction to Energy 0.204323 Eh
Thermal correction to Enthalpy 0.205267 Eh
Thermal correction to Gibbs Free Energy 0.156363 Eh
Sum of electronic and zero-point Energies -643.159649 Eh
Sum of electronic and thermal Energies -643.148394 Eh
Sum of electronic and thermal Enthalpies -643.147450 Eh
Sum of electronic and thermal Free Energies -643.196355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6719 -2.3655 0.0011 2.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0455 -81.6035 -92.3635 1.3278 0.0023 0.0155

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