GENERAL INFO

Title: 000093102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1211.52175814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0006 -0.0452 0.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8670 -158.6328 -149.4293 -46.0885 0.0169 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1211.52177024 Eh
Zero-point correction 0.266418 Eh
Thermal correction to Energy 0.288872 Eh
Thermal correction to Enthalpy 0.289816 Eh
Thermal correction to Gibbs Free Energy 0.212515 Eh
Sum of electronic and zero-point Energies -1211.255352 Eh
Sum of electronic and thermal Energies -1211.232899 Eh
Sum of electronic and thermal Enthalpies -1211.231954 Eh
Sum of electronic and thermal Free Energies -1211.309255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0007 0.0452 0.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8006 -155.6985 -149.4221 45.7309 0.0028 0.0105

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