GENERAL INFO

Title: 000154730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 3 O 6
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: -1151.63936783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8376 1.0999 -2.2758 7.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4748 -114.8074 -138.0724 -24.0822 2.1214 2.0899

JOB |

Energies

Energy Value Units
SCF Done: -1151.63936850 Eh
Zero-point correction 0.193811 Eh
Thermal correction to Energy 0.211667 Eh
Thermal correction to Enthalpy 0.212611 Eh
Thermal correction to Gibbs Free Energy 0.147321 Eh
Sum of electronic and zero-point Energies -1151.445558 Eh
Sum of electronic and thermal Energies -1151.427702 Eh
Sum of electronic and thermal Enthalpies -1151.426758 Eh
Sum of electronic and thermal Free Energies -1151.492048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8280 1.2048 -2.2514 7.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8716 -115.0692 -137.3371 -24.3136 1.6712 2.9466

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