GENERAL INFO

Title: 000085337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -982.136662033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5651 3.2293 -0.3426 11.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6997 -105.2356 -110.3383 20.2082 11.2285 -2.8829

JOB |

Energies

Energy Value Units
SCF Done: -982.136649423 Eh
Zero-point correction 0.230992 Eh
Thermal correction to Energy 0.247127 Eh
Thermal correction to Enthalpy 0.248071 Eh
Thermal correction to Gibbs Free Energy 0.187274 Eh
Sum of electronic and zero-point Energies -981.905657 Eh
Sum of electronic and thermal Energies -981.889523 Eh
Sum of electronic and thermal Enthalpies -981.888579 Eh
Sum of electronic and thermal Free Energies -981.949375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2704 4.0704 0.3560 11.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5223 -102.0371 -109.8150 14.6531 10.5616 -1.0460

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