GENERAL INFO

Title: 000287756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4O2
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: -947.055612665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4219 -0.7506 -2.1739 2.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8241 -127.6985 -118.7587 -1.8995 7.5183 -0.3608

JOB |

Energies

Energy Value Units
SCF Done: -947.055620120 Eh
Zero-point correction 0.247253 Eh
Thermal correction to Energy 0.264133 Eh
Thermal correction to Enthalpy 0.265078 Eh
Thermal correction to Gibbs Free Energy 0.200087 Eh
Sum of electronic and zero-point Energies -946.808367 Eh
Sum of electronic and thermal Energies -946.791487 Eh
Sum of electronic and thermal Enthalpies -946.790542 Eh
Sum of electronic and thermal Free Energies -946.855533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3790 2.1009 -0.9547 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9802 -123.1192 -123.2400 4.8588 -6.1705 -4.5336

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