GENERAL INFO

Title: 000250665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O2
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: -986.324585936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 1.1128 0.0076 1.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7971 -125.9725 -122.0665 0.0719 -8.3281 -0.0963

JOB |

Energies

Energy Value Units
SCF Done: -986.324669066 Eh
Zero-point correction 0.277514 Eh
Thermal correction to Energy 0.294447 Eh
Thermal correction to Enthalpy 0.295391 Eh
Thermal correction to Gibbs Free Energy 0.231700 Eh
Sum of electronic and zero-point Energies -986.047155 Eh
Sum of electronic and thermal Energies -986.030222 Eh
Sum of electronic and thermal Enthalpies -986.029278 Eh
Sum of electronic and thermal Free Energies -986.092969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -1.1131 -0.0002 1.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6840 -125.6258 -119.1743 -0.0108 8.3947 -0.0050

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