GENERAL INFO

Title: 000092321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 4
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: -755.990007775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9181 1.7024 -0.0250 3.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3380 -94.1372 -83.3729 9.1238 0.0534 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -755.990007395 Eh
Zero-point correction 0.141439 Eh
Thermal correction to Energy 0.153124 Eh
Thermal correction to Enthalpy 0.154068 Eh
Thermal correction to Gibbs Free Energy 0.102913 Eh
Sum of electronic and zero-point Energies -755.848568 Eh
Sum of electronic and thermal Energies -755.836883 Eh
Sum of electronic and thermal Enthalpies -755.835939 Eh
Sum of electronic and thermal Free Energies -755.887094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8954 1.7406 0.0253 3.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2191 -94.2995 -83.3729 -9.1472 0.0531 0.0021

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