GENERAL INFO

Title: 000283570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O5
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: -982.137648016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8647 -2.2651 3.3897 14.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1074 -117.7449 -95.0470 17.8097 -2.4577 -1.8465

JOB |

Energies

Energy Value Units
SCF Done: -982.137590436 Eh
Zero-point correction 0.230954 Eh
Thermal correction to Energy 0.247147 Eh
Thermal correction to Enthalpy 0.248092 Eh
Thermal correction to Gibbs Free Energy 0.186846 Eh
Sum of electronic and zero-point Energies -981.906637 Eh
Sum of electronic and thermal Energies -981.890443 Eh
Sum of electronic and thermal Enthalpies -981.889499 Eh
Sum of electronic and thermal Free Energies -981.950745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5346 5.0562 -0.2964 14.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4905 -99.3366 -110.4327 9.1426 -11.8195 9.1116

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