GENERAL INFO

Title: 000192955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 4 O 4
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: -1212.78509138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0007 0.0022 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4458 -168.6675 -150.2093 6.0977 9.4449 -12.2700

JOB |

Energies

Energy Value Units
SCF Done: -1212.78495442 Eh
Zero-point correction 0.296047 Eh
Thermal correction to Energy 0.317269 Eh
Thermal correction to Enthalpy 0.318213 Eh
Thermal correction to Gibbs Free Energy 0.244865 Eh
Sum of electronic and zero-point Energies -1212.488908 Eh
Sum of electronic and thermal Energies -1212.467685 Eh
Sum of electronic and thermal Enthalpies -1212.466741 Eh
Sum of electronic and thermal Free Energies -1212.540089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0010 -0.0021 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1265 -171.0788 -147.1261 -9.5573 -8.6250 -8.5324

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