GENERAL INFO

Title: 000157571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94979
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: -567.946409386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9003 -1.2567 -1.7119 2.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3262 -58.5652 -63.9999 -7.4853 -4.9398 3.3103

JOB |

Energies

Energy Value Units
SCF Done: -567.946374897 Eh
Zero-point correction 0.143856 Eh
Thermal correction to Energy 0.154132 Eh
Thermal correction to Enthalpy 0.155076 Eh
Thermal correction to Gibbs Free Energy 0.107808 Eh
Sum of electronic and zero-point Energies -567.802519 Eh
Sum of electronic and thermal Energies -567.792243 Eh
Sum of electronic and thermal Enthalpies -567.791299 Eh
Sum of electronic and thermal Free Energies -567.838567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9012 -1.5251 -1.4760 2.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9539 -57.3278 -65.0345 -7.4439 -4.0094 2.3653

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