GENERAL INFO

Title: 000243166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -546.798485301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3210 0.5283 0.1163 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5101 -53.5888 -64.8989 4.7328 -0.4045 -0.0355

JOB |

Energies

Energy Value Units
SCF Done: -546.798490295 Eh
Zero-point correction 0.132735 Eh
Thermal correction to Energy 0.142170 Eh
Thermal correction to Enthalpy 0.143115 Eh
Thermal correction to Gibbs Free Energy 0.097361 Eh
Sum of electronic and zero-point Energies -546.665755 Eh
Sum of electronic and thermal Energies -546.656320 Eh
Sum of electronic and thermal Enthalpies -546.655376 Eh
Sum of electronic and thermal Free Energies -546.701129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3053 0.6299 0.0223 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8847 -53.3574 -64.8848 -4.0835 0.0520 0.0627

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