GENERAL INFO

Title: 000106172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -1078.72796805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8268 -5.3189 0.0864 7.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6890 -129.6614 -133.6222 -7.4359 0.1384 -0.0749

JOB |

Energies

Energy Value Units
SCF Done: -1078.72795856 Eh
Zero-point correction 0.219001 Eh
Thermal correction to Energy 0.236470 Eh
Thermal correction to Enthalpy 0.237414 Eh
Thermal correction to Gibbs Free Energy 0.172192 Eh
Sum of electronic and zero-point Energies -1078.508958 Eh
Sum of electronic and thermal Energies -1078.491488 Eh
Sum of electronic and thermal Enthalpies -1078.490544 Eh
Sum of electronic and thermal Free Energies -1078.555767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9535 -5.1775 0.0023 7.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0484 -129.6440 -133.6239 6.8277 0.0257 0.0100

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