GENERAL INFO

Title: 000005955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -680.769957577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0620 -0.6151 0.0007 3.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2615 -71.2221 -81.1211 13.5509 0.0044 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -680.769958128 Eh
Zero-point correction 0.138255 Eh
Thermal correction to Energy 0.148674 Eh
Thermal correction to Enthalpy 0.149618 Eh
Thermal correction to Gibbs Free Energy 0.101223 Eh
Sum of electronic and zero-point Energies -680.631703 Eh
Sum of electronic and thermal Energies -680.621284 Eh
Sum of electronic and thermal Enthalpies -680.620340 Eh
Sum of electronic and thermal Free Energies -680.668735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0691 0.5787 0.0007 3.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6324 -71.5382 -81.1211 13.9008 -0.0039 0.0002

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