GENERAL INFO

Title: 000012091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -604.722860039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9383 3.7555 -0.0334 5.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1233 -62.3834 -70.1622 -14.7036 0.1341 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -604.722853274 Eh
Zero-point correction 0.126409 Eh
Thermal correction to Energy 0.135798 Eh
Thermal correction to Enthalpy 0.136742 Eh
Thermal correction to Gibbs Free Energy 0.091043 Eh
Sum of electronic and zero-point Energies -604.596444 Eh
Sum of electronic and thermal Energies -604.587055 Eh
Sum of electronic and thermal Enthalpies -604.586111 Eh
Sum of electronic and thermal Free Energies -604.631811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0057 3.6837 -0.0351 5.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6330 -63.0872 -70.1621 -14.9936 0.1321 0.0118

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