GENERAL INFO

Title: 000146301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -681.417820545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7436 -78.5699 -99.7897 10.3212 -0.0046 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -681.417829320 Eh
Zero-point correction 0.200372 Eh
Thermal correction to Energy 0.212473 Eh
Thermal correction to Enthalpy 0.213417 Eh
Thermal correction to Gibbs Free Energy 0.162872 Eh
Sum of electronic and zero-point Energies -681.217457 Eh
Sum of electronic and thermal Energies -681.205357 Eh
Sum of electronic and thermal Enthalpies -681.204412 Eh
Sum of electronic and thermal Free Energies -681.254957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1126 -79.1997 -99.7902 9.9334 0.0047 0.0040

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