GENERAL INFO

Title: 000023411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 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: -1093.04420378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0559 -2.4548 0.8751 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1129 -110.5700 -143.5907 10.0646 25.8764 -11.7104

JOB |

Energies

Energy Value Units
SCF Done: -1093.04420691 Eh
Zero-point correction 0.193662 Eh
Thermal correction to Energy 0.211947 Eh
Thermal correction to Enthalpy 0.212892 Eh
Thermal correction to Gibbs Free Energy 0.143242 Eh
Sum of electronic and zero-point Energies -1092.850545 Eh
Sum of electronic and thermal Energies -1092.832260 Eh
Sum of electronic and thermal Enthalpies -1092.831315 Eh
Sum of electronic and thermal Free Energies -1092.900965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 0.0584 -2.6048 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1137 -147.2444 -107.4415 -27.8205 -0.3476 -0.5964

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