GENERAL INFO

Title: 000279605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N4O6
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: -1399.72117825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 0.0026 1.1557 1.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2417 -190.1394 -158.4873 48.0704 -0.0111 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1399.72124325 Eh
Zero-point correction 0.285374 Eh
Thermal correction to Energy 0.308256 Eh
Thermal correction to Enthalpy 0.309200 Eh
Thermal correction to Gibbs Free Energy 0.229863 Eh
Sum of electronic and zero-point Energies -1399.435869 Eh
Sum of electronic and thermal Energies -1399.412988 Eh
Sum of electronic and thermal Enthalpies -1399.412043 Eh
Sum of electronic and thermal Free Energies -1399.491381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 0.0029 -1.1554 1.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6197 -184.7570 -158.4357 -49.9654 -0.0426 -0.0247

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