GENERAL INFO

Title: 000238581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2
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: -584.805691512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0156 0.5346 -0.2114 7.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4030 -62.4487 -72.0829 14.1988 0.9265 0.6459

JOB |

Energies

Energy Value Units
SCF Done: -584.805690793 Eh
Zero-point correction 0.137588 Eh
Thermal correction to Energy 0.148165 Eh
Thermal correction to Enthalpy 0.149110 Eh
Thermal correction to Gibbs Free Energy 0.100758 Eh
Sum of electronic and zero-point Energies -584.668103 Eh
Sum of electronic and thermal Energies -584.657525 Eh
Sum of electronic and thermal Enthalpies -584.656581 Eh
Sum of electronic and thermal Free Energies -584.704933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0097 0.6430 0.0221 7.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3385 -62.8331 -72.1371 -13.9878 0.1214 -0.0170

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