GENERAL INFO

Title: 000206842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O3
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: -1044.13730674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6463 1.1076 1.4518 2.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8967 -177.6989 -125.6976 -0.7409 -2.5252 -8.8073

JOB |

Energies

Energy Value Units
SCF Done: -1044.13730288 Eh
Zero-point correction 0.269047 Eh
Thermal correction to Energy 0.287018 Eh
Thermal correction to Enthalpy 0.287963 Eh
Thermal correction to Gibbs Free Energy 0.222405 Eh
Sum of electronic and zero-point Energies -1043.868256 Eh
Sum of electronic and thermal Energies -1043.850284 Eh
Sum of electronic and thermal Enthalpies -1043.849340 Eh
Sum of electronic and thermal Free Energies -1043.914898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6982 -1.0202 1.4563 2.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2014 -177.4791 -125.7448 2.6745 2.0126 9.0910

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