GENERAL INFO

Title: 000286751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O3
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: -736.053565519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2004 -0.8181 0.0078 6.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3779 -77.8964 -88.6419 -28.4153 0.2134 -0.0367

JOB |

Energies

Energy Value Units
SCF Done: -736.053564495 Eh
Zero-point correction 0.153085 Eh
Thermal correction to Energy 0.165480 Eh
Thermal correction to Enthalpy 0.166424 Eh
Thermal correction to Gibbs Free Energy 0.112433 Eh
Sum of electronic and zero-point Energies -735.900480 Eh
Sum of electronic and thermal Energies -735.888084 Eh
Sum of electronic and thermal Enthalpies -735.887140 Eh
Sum of electronic and thermal Free Energies -735.941131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1932 0.8709 0.0048 6.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2083 -78.3022 -88.6420 -28.2131 -0.0137 -0.0077

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