GENERAL INFO

Title: 000008983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 3
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: -567.959449237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1050 6.1200 -0.6697 6.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2328 -58.4934 -63.6988 -7.2323 1.4982 0.7854

JOB |

Energies

Energy Value Units
SCF Done: -567.959443230 Eh
Zero-point correction 0.143626 Eh
Thermal correction to Energy 0.154440 Eh
Thermal correction to Enthalpy 0.155384 Eh
Thermal correction to Gibbs Free Energy 0.106751 Eh
Sum of electronic and zero-point Energies -567.815817 Eh
Sum of electronic and thermal Energies -567.805004 Eh
Sum of electronic and thermal Enthalpies -567.804059 Eh
Sum of electronic and thermal Free Energies -567.852693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3911 6.0798 -0.8929 6.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9558 -60.4566 -63.7391 -8.7522 1.5502 0.7633

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