GENERAL INFO

Title: 000176567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 3 O 4
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: -1119.36638194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3236 0.6107 0.5970 6.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5007 -112.6240 -132.4953 -8.7379 9.0466 -15.5387

JOB |

Energies

Energy Value Units
SCF Done: -1119.36640607 Eh
Zero-point correction 0.270748 Eh
Thermal correction to Energy 0.291616 Eh
Thermal correction to Enthalpy 0.292560 Eh
Thermal correction to Gibbs Free Energy 0.218999 Eh
Sum of electronic and zero-point Energies -1119.095658 Eh
Sum of electronic and thermal Energies -1119.074790 Eh
Sum of electronic and thermal Enthalpies -1119.073846 Eh
Sum of electronic and thermal Free Energies -1119.147407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1272 1.6907 0.5568 6.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0286 -111.8979 -138.5098 -14.2266 8.3208 -8.1508

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