GENERAL INFO

Title: 000289678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4O2
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: -984.990922722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6591 5.4320 -0.1006 7.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3520 -113.0277 -132.1610 -1.5819 1.6165 -1.0123

JOB |

Energies

Energy Value Units
SCF Done: -984.990957759 Eh
Zero-point correction 0.251112 Eh
Thermal correction to Energy 0.268663 Eh
Thermal correction to Enthalpy 0.269607 Eh
Thermal correction to Gibbs Free Energy 0.203460 Eh
Sum of electronic and zero-point Energies -984.739845 Eh
Sum of electronic and thermal Energies -984.722295 Eh
Sum of electronic and thermal Enthalpies -984.721351 Eh
Sum of electronic and thermal Free Energies -984.787498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7679 -5.3171 0.0058 7.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7702 -113.1194 -132.1709 -3.7875 -0.0217 -0.0068

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