GENERAL INFO

Title: 000281136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O2
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: -545.668111669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5347 -2.6852 0.0004 2.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3435 -80.9116 -62.1926 8.3138 0.0003 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -545.668110842 Eh
Zero-point correction 0.110878 Eh
Thermal correction to Energy 0.119523 Eh
Thermal correction to Enthalpy 0.120467 Eh
Thermal correction to Gibbs Free Energy 0.076955 Eh
Sum of electronic and zero-point Energies -545.557233 Eh
Sum of electronic and thermal Energies -545.548588 Eh
Sum of electronic and thermal Enthalpies -545.547644 Eh
Sum of electronic and thermal Free Energies -545.591156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5044 -2.6911 -0.0001 2.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5144 -80.6490 -62.1926 8.8447 0.0007 0.0027

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