GENERAL INFO

Title: 000213262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O5
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: -1194.40826757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8752 3.6989 -1.3791 4.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3328 -159.6906 -144.9592 -17.1371 -6.6470 8.2567

JOB |

Energies

Energy Value Units
SCF Done: -1194.40832166 Eh
Zero-point correction 0.274699 Eh
Thermal correction to Energy 0.295619 Eh
Thermal correction to Enthalpy 0.296563 Eh
Thermal correction to Gibbs Free Energy 0.222062 Eh
Sum of electronic and zero-point Energies -1194.133622 Eh
Sum of electronic and thermal Energies -1194.112703 Eh
Sum of electronic and thermal Enthalpies -1194.111759 Eh
Sum of electronic and thermal Free Energies -1194.186260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1771 3.6319 -0.7512 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0650 -159.0263 -144.2322 -17.6150 -7.9118 5.9821

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