GENERAL INFO

Title: 000255072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156833
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: -545.588995642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8971 1.1291 -1.7913 6.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4413 -67.4878 -63.3812 -6.6245 -6.8589 2.8391

JOB |

Energies

Energy Value Units
SCF Done: -545.588993684 Eh
Zero-point correction 0.110406 Eh
Thermal correction to Energy 0.119029 Eh
Thermal correction to Enthalpy 0.119973 Eh
Thermal correction to Gibbs Free Energy 0.076898 Eh
Sum of electronic and zero-point Energies -545.478588 Eh
Sum of electronic and thermal Energies -545.469965 Eh
Sum of electronic and thermal Enthalpies -545.469021 Eh
Sum of electronic and thermal Free Energies -545.512096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8886 1.2822 1.7149 6.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3913 -67.7271 -63.6915 6.2084 -6.5637 -2.5511

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