GENERAL INFO

Title: 000253363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O2
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: -661.047275448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7588 -1.6283 -0.2234 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1818 -76.1852 -82.7955 -1.0586 -0.1221 0.7989

JOB |

Energies

Energy Value Units
SCF Done: -661.047281524 Eh
Zero-point correction 0.152254 Eh
Thermal correction to Energy 0.163091 Eh
Thermal correction to Enthalpy 0.164035 Eh
Thermal correction to Gibbs Free Energy 0.114176 Eh
Sum of electronic and zero-point Energies -660.895027 Eh
Sum of electronic and thermal Energies -660.884190 Eh
Sum of electronic and thermal Enthalpies -660.883246 Eh
Sum of electronic and thermal Free Energies -660.933106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7464 -1.6566 -0.0095 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9325 -76.0105 -82.8873 -1.1748 -0.0117 -0.1079

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