GENERAL INFO

Title: 000281738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O4
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: -1120.50645189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3412 3.1862 1.1893 3.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9538 -127.9792 -147.6340 -8.7752 7.2592 -1.2893

JOB |

Energies

Energy Value Units
SCF Done: -1120.50647935 Eh
Zero-point correction 0.294157 Eh
Thermal correction to Energy 0.315444 Eh
Thermal correction to Enthalpy 0.316388 Eh
Thermal correction to Gibbs Free Energy 0.241063 Eh
Sum of electronic and zero-point Energies -1120.212323 Eh
Sum of electronic and thermal Energies -1120.191035 Eh
Sum of electronic and thermal Enthalpies -1120.190091 Eh
Sum of electronic and thermal Free Energies -1120.265417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1132 -3.4794 -0.1472 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9912 -131.2068 -143.3460 -7.0122 -10.4927 9.0345

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