GENERAL INFO

Title: 000272457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O3
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: -697.997419740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3090 1.2589 1.7251 6.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5415 -77.4711 -79.3189 13.1579 3.7275 5.1938

JOB |

Energies

Energy Value Units
SCF Done: -697.997426320 Eh
Zero-point correction 0.146580 Eh
Thermal correction to Energy 0.158654 Eh
Thermal correction to Enthalpy 0.159598 Eh
Thermal correction to Gibbs Free Energy 0.107859 Eh
Sum of electronic and zero-point Energies -697.850847 Eh
Sum of electronic and thermal Energies -697.838773 Eh
Sum of electronic and thermal Enthalpies -697.837829 Eh
Sum of electronic and thermal Free Energies -697.889568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3429 1.1296 1.6902 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2618 -78.1310 -79.4527 13.0750 3.6876 4.9290

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