GENERAL INFO

Title: 000235506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O2
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: -529.521787968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5507 0.0011 -1.6037 6.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9064 -59.1450 -63.7742 0.0043 -7.0195 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -529.521797886 Eh
Zero-point correction 0.119973 Eh
Thermal correction to Energy 0.128595 Eh
Thermal correction to Enthalpy 0.129539 Eh
Thermal correction to Gibbs Free Energy 0.085634 Eh
Sum of electronic and zero-point Energies -529.401825 Eh
Sum of electronic and thermal Energies -529.393203 Eh
Sum of electronic and thermal Enthalpies -529.392259 Eh
Sum of electronic and thermal Free Energies -529.436163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6089 -0.0009 1.3449 6.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6281 -59.1451 -64.4121 -0.0069 7.1657 0.0007

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