GENERAL INFO

Title: 000074968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -605.828811321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9498 -0.0040 0.4700 5.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7257 -62.9278 -69.7731 0.0169 6.8068 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -605.828810156 Eh
Zero-point correction 0.146999 Eh
Thermal correction to Energy 0.157589 Eh
Thermal correction to Enthalpy 0.158533 Eh
Thermal correction to Gibbs Free Energy 0.109241 Eh
Sum of electronic and zero-point Energies -605.681811 Eh
Sum of electronic and thermal Energies -605.671221 Eh
Sum of electronic and thermal Enthalpies -605.670277 Eh
Sum of electronic and thermal Free Energies -605.719569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9481 0.0043 0.4916 5.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8899 -62.9278 -69.7988 0.0171 -6.7444 0.0064

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