GENERAL INFO

Title: 000239691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O3
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: -622.042337320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5119 -7.8286 0.2113 8.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1350 -58.6830 -69.9951 8.2520 -0.3015 -0.1370

JOB |

Energies

Energy Value Units
SCF Done: -622.042337531 Eh
Zero-point correction 0.136414 Eh
Thermal correction to Energy 0.147898 Eh
Thermal correction to Enthalpy 0.148842 Eh
Thermal correction to Gibbs Free Energy 0.098865 Eh
Sum of electronic and zero-point Energies -621.905924 Eh
Sum of electronic and thermal Energies -621.894440 Eh
Sum of electronic and thermal Enthalpies -621.893495 Eh
Sum of electronic and thermal Free Energies -621.943473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0789 -8.0118 0.0000 8.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5147 -60.2462 -69.9943 -9.6518 0.0201 0.0028

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