GENERAL INFO

Title: 000235011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11N3O4
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: -1156.20762688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7926 9.6677 -1.8955 10.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6184 -143.3080 -147.7302 0.2689 -9.4080 0.2090

JOB |

Energies

Energy Value Units
SCF Done: -1156.20761703 Eh
Zero-point correction 0.252088 Eh
Thermal correction to Energy 0.274414 Eh
Thermal correction to Enthalpy 0.275359 Eh
Thermal correction to Gibbs Free Energy 0.199622 Eh
Sum of electronic and zero-point Energies -1155.955529 Eh
Sum of electronic and thermal Energies -1155.933203 Eh
Sum of electronic and thermal Enthalpies -1155.932258 Eh
Sum of electronic and thermal Free Energies -1156.007995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5770 9.7584 -1.8492 10.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4956 -146.0351 -148.1772 -0.6066 -9.0637 1.1823

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