GENERAL INFO

Title: 000131813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 2
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: -529.618002695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3137 -4.2847 -0.0165 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2411 -58.8027 -63.9381 -1.7058 -0.0259 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -529.618003021 Eh
Zero-point correction 0.121445 Eh
Thermal correction to Energy 0.131820 Eh
Thermal correction to Enthalpy 0.132764 Eh
Thermal correction to Gibbs Free Energy 0.083668 Eh
Sum of electronic and zero-point Energies -529.496558 Eh
Sum of electronic and thermal Energies -529.486183 Eh
Sum of electronic and thermal Enthalpies -529.485239 Eh
Sum of electronic and thermal Free Energies -529.534335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2997 -4.2922 0.0035 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2554 -58.8930 -63.9381 1.6612 -0.0231 0.0037

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