GENERAL INFO

Title: 000272461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O6
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: -1231.42163873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3706 3.9521 -0.1527 10.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8717 -154.3544 -142.1224 1.1785 -9.9448 7.5467

JOB |

Energies

Energy Value Units
SCF Done: -1231.42161750 Eh
Zero-point correction 0.270648 Eh
Thermal correction to Energy 0.293137 Eh
Thermal correction to Enthalpy 0.294081 Eh
Thermal correction to Gibbs Free Energy 0.215641 Eh
Sum of electronic and zero-point Energies -1231.150970 Eh
Sum of electronic and thermal Energies -1231.128481 Eh
Sum of electronic and thermal Enthalpies -1231.127537 Eh
Sum of electronic and thermal Free Energies -1231.205976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6483 -2.5742 -1.9332 10.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9477 -150.6463 -143.8842 -6.9867 -1.0320 -10.2597

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