GENERAL INFO

Title: 000060867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 6 O 1
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: -943.116986800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8382 3.9573 0.6263 5.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0390 -122.2044 -121.8030 -0.6359 0.2866 -0.9282

JOB |

Energies

Energy Value Units
SCF Done: -943.116987460 Eh
Zero-point correction 0.243146 Eh
Thermal correction to Energy 0.262104 Eh
Thermal correction to Enthalpy 0.263048 Eh
Thermal correction to Gibbs Free Energy 0.193873 Eh
Sum of electronic and zero-point Energies -942.873841 Eh
Sum of electronic and thermal Energies -942.854884 Eh
Sum of electronic and thermal Enthalpies -942.853940 Eh
Sum of electronic and thermal Free Energies -942.923115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8371 3.9995 -0.2532 5.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4546 -122.5767 -121.4506 0.1473 -0.9910 -0.9449

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