GENERAL INFO

Title: 000298792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O2
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: -908.916689489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4441 -1.7908 0.7040 3.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1547 -102.4126 -122.3699 -9.9240 5.7047 2.8573

JOB |

Energies

Energy Value Units
SCF Done: -908.916688507 Eh
Zero-point correction 0.239511 Eh
Thermal correction to Energy 0.256214 Eh
Thermal correction to Enthalpy 0.257159 Eh
Thermal correction to Gibbs Free Energy 0.194149 Eh
Sum of electronic and zero-point Energies -908.677178 Eh
Sum of electronic and thermal Energies -908.660474 Eh
Sum of electronic and thermal Enthalpies -908.659530 Eh
Sum of electronic and thermal Free Energies -908.722540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4112 1.8181 0.7463 3.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5951 -101.9661 -122.3984 -9.9810 -6.1007 -2.2459

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