GENERAL INFO

Title: 000068369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 5
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: -979.620462683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4635 3.9351 2.5250 7.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8329 -106.8898 -109.4830 13.9264 7.0798 -0.7490

JOB |

Energies

Energy Value Units
SCF Done: -979.620463721 Eh
Zero-point correction 0.181301 Eh
Thermal correction to Energy 0.197948 Eh
Thermal correction to Enthalpy 0.198892 Eh
Thermal correction to Gibbs Free Energy 0.134457 Eh
Sum of electronic and zero-point Energies -979.439163 Eh
Sum of electronic and thermal Energies -979.422516 Eh
Sum of electronic and thermal Enthalpies -979.421571 Eh
Sum of electronic and thermal Free Energies -979.486007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4591 3.9838 -2.4572 7.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5543 -106.9281 -109.4115 -13.8035 6.6026 0.7629

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