GENERAL INFO

Title: 000081434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49964
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: -604.611430163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5908 0.8743 0.2947 7.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2306 -73.6560 -69.0486 -0.1333 -0.4995 -1.3437

JOB |

Energies

Energy Value Units
SCF Done: -604.611472802 Eh
Zero-point correction 0.122156 Eh
Thermal correction to Energy 0.132277 Eh
Thermal correction to Enthalpy 0.133221 Eh
Thermal correction to Gibbs Free Energy 0.085796 Eh
Sum of electronic and zero-point Energies -604.489317 Eh
Sum of electronic and thermal Energies -604.479196 Eh
Sum of electronic and thermal Enthalpies -604.478252 Eh
Sum of electronic and thermal Free Energies -604.525676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4677 -1.6298 0.2213 7.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5237 -73.4351 -69.1416 -0.6844 0.6396 1.4098

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