GENERAL INFO

Title: 000297987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O3
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: -660.060954366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2341 0.1296 -3.9279 5.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6180 -74.1339 -68.8009 -0.4486 -9.3556 -1.2686

JOB |

Energies

Energy Value Units
SCF Done: -660.060957523 Eh
Zero-point correction 0.142106 Eh
Thermal correction to Energy 0.153712 Eh
Thermal correction to Enthalpy 0.154656 Eh
Thermal correction to Gibbs Free Energy 0.102275 Eh
Sum of electronic and zero-point Energies -659.918852 Eh
Sum of electronic and thermal Energies -659.907245 Eh
Sum of electronic and thermal Enthalpies -659.906301 Eh
Sum of electronic and thermal Free Energies -659.958683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2302 3.9342 0.0006 5.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8297 -67.7007 -74.2456 8.0140 -0.0156 -0.0033

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