GENERAL INFO

Title: 000069860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49592
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: -567.968647215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.9747 -0.1200 0.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4639 -72.8415 -61.2470 0.0011 0.0037 1.2874

JOB |

Energies

Energy Value Units
SCF Done: -567.968620773 Eh
Zero-point correction 0.142857 Eh
Thermal correction to Energy 0.153777 Eh
Thermal correction to Enthalpy 0.154721 Eh
Thermal correction to Gibbs Free Energy 0.104990 Eh
Sum of electronic and zero-point Energies -567.825763 Eh
Sum of electronic and thermal Energies -567.814844 Eh
Sum of electronic and thermal Enthalpies -567.813900 Eh
Sum of electronic and thermal Free Energies -567.863631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9814 -0.0259 0.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4646 -73.0633 -61.1045 0.0000 -0.0017 0.1226

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