GENERAL INFO

Title: 000154732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97467
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: -1151.66183107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2326 -8.6821 -0.0003 9.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0474 -132.2573 -128.7097 11.1957 0.0013 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1151.66185193 Eh
Zero-point correction 0.194432 Eh
Thermal correction to Energy 0.210579 Eh
Thermal correction to Enthalpy 0.211523 Eh
Thermal correction to Gibbs Free Energy 0.149555 Eh
Sum of electronic and zero-point Energies -1151.467420 Eh
Sum of electronic and thermal Energies -1151.451273 Eh
Sum of electronic and thermal Enthalpies -1151.450329 Eh
Sum of electronic and thermal Free Energies -1151.512297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9904 -8.7684 -0.0003 9.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5507 -130.7679 -128.7108 10.2665 0.0011 -0.0008

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