GENERAL INFO

Title: 000070277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -491.615931460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3956 -3.1510 0.0043 3.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1690 -58.2310 -60.3410 -7.1473 -0.0043 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -491.615932388 Eh
Zero-point correction 0.117777 Eh
Thermal correction to Energy 0.125689 Eh
Thermal correction to Enthalpy 0.126633 Eh
Thermal correction to Gibbs Free Energy 0.085160 Eh
Sum of electronic and zero-point Energies -491.498156 Eh
Sum of electronic and thermal Energies -491.490244 Eh
Sum of electronic and thermal Enthalpies -491.489299 Eh
Sum of electronic and thermal Free Energies -491.530772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3907 -3.1531 0.0038 3.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9334 -58.1867 -60.3409 6.8734 -0.0059 -0.0083

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