GENERAL INFO

Title: 000255070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O2
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: -491.485364668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0651 1.9753 0.1349 7.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3137 -57.6961 -57.5948 1.8025 0.2100 -0.0381

JOB |

Energies

Energy Value Units
SCF Done: -491.485365374 Eh
Zero-point correction 0.114616 Eh
Thermal correction to Energy 0.122682 Eh
Thermal correction to Enthalpy 0.123626 Eh
Thermal correction to Gibbs Free Energy 0.080595 Eh
Sum of electronic and zero-point Energies -491.370749 Eh
Sum of electronic and thermal Energies -491.362684 Eh
Sum of electronic and thermal Enthalpies -491.361740 Eh
Sum of electronic and thermal Free Energies -491.404770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0735 1.9498 0.0063 7.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4689 -57.7369 -57.5901 -1.9142 0.0215 0.0042

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