GENERAL INFO

Title: 000271840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O7
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: -1438.00534452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9408 -5.8172 -3.2729 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.4567 -159.2764 -169.2749 11.7459 5.3716 -1.7104

JOB |

Energies

Energy Value Units
SCF Done: -1438.00535204 Eh
Zero-point correction 0.302442 Eh
Thermal correction to Energy 0.327976 Eh
Thermal correction to Enthalpy 0.328921 Eh
Thermal correction to Gibbs Free Energy 0.244831 Eh
Sum of electronic and zero-point Energies -1437.702910 Eh
Sum of electronic and thermal Energies -1437.677376 Eh
Sum of electronic and thermal Enthalpies -1437.676431 Eh
Sum of electronic and thermal Free Energies -1437.760522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9044 5.8538 3.2174 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6544 -159.5313 -169.4220 -10.8402 -5.3496 -2.0365

Report data Creative Commons License
This HTML file Creative Commons License