GENERAL INFO

Title: 000258411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161045
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: -985.055735092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3400 2.5299 -2.1148 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6406 -136.5826 -120.5705 -6.7423 -4.2620 1.2638

JOB |

Energies

Energy Value Units
SCF Done: -985.055727120 Eh
Zero-point correction 0.251377 Eh
Thermal correction to Energy 0.268422 Eh
Thermal correction to Enthalpy 0.269366 Eh
Thermal correction to Gibbs Free Energy 0.204750 Eh
Sum of electronic and zero-point Energies -984.804350 Eh
Sum of electronic and thermal Energies -984.787305 Eh
Sum of electronic and thermal Enthalpies -984.786361 Eh
Sum of electronic and thermal Free Energies -984.850977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2852 -2.6270 -2.0018 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6463 -136.8311 -120.4660 -6.2464 4.7391 -0.6669

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