GENERAL INFO

Title: 000151557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 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: -979.382668553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 9.3924 0.0001 9.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9050 -128.5288 -111.9189 -0.0010 0.0064 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -979.382668553 Eh
Zero-point correction 0.167378 Eh
Thermal correction to Energy 0.180753 Eh
Thermal correction to Enthalpy 0.181697 Eh
Thermal correction to Gibbs Free Energy 0.126543 Eh
Sum of electronic and zero-point Energies -979.215290 Eh
Sum of electronic and thermal Energies -979.201915 Eh
Sum of electronic and thermal Enthalpies -979.200971 Eh
Sum of electronic and thermal Free Energies -979.256125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -9.3924 -0.0001 9.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9050 -126.7259 -111.9189 -0.0004 -0.0064 -0.0001

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