GENERAL INFO

Title: 000019699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15382
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: -643.212934561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3206 2.1996 3.2525 4.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8541 -94.7909 -89.5118 6.9218 15.8130 5.8528

JOB |

Energies

Energy Value Units
SCF Done: -643.212915480 Eh
Zero-point correction 0.186375 Eh
Thermal correction to Energy 0.200996 Eh
Thermal correction to Enthalpy 0.201940 Eh
Thermal correction to Gibbs Free Energy 0.141865 Eh
Sum of electronic and zero-point Energies -643.026540 Eh
Sum of electronic and thermal Energies -643.011919 Eh
Sum of electronic and thermal Enthalpies -643.010975 Eh
Sum of electronic and thermal Free Energies -643.071050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4694 -2.3577 -3.0243 4.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9862 -88.8951 -94.1695 -12.3692 -11.8088 7.5570

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