GENERAL INFO

Title: 000002042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 5
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: -849.573329568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3177 -1.8582 -0.8875 9.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2033 -121.9444 -121.8131 -12.7708 -23.5745 -2.3001

JOB |

Energies

Energy Value Units
SCF Done: -849.573312981 Eh
Zero-point correction 0.206442 Eh
Thermal correction to Energy 0.223729 Eh
Thermal correction to Enthalpy 0.224673 Eh
Thermal correction to Gibbs Free Energy 0.159491 Eh
Sum of electronic and zero-point Energies -849.366871 Eh
Sum of electronic and thermal Energies -849.349584 Eh
Sum of electronic and thermal Enthalpies -849.348640 Eh
Sum of electronic and thermal Free Energies -849.413822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2955 1.1864 -1.8032 9.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7484 -121.0606 -120.7033 26.6803 -1.9798 2.8821

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