GENERAL INFO

Title: 000232269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O5
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: -810.168420263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 8.9855 -1.2822 9.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0376 -83.1797 -89.5139 7.0895 5.9382 -0.5631

JOB |

Energies

Energy Value Units
SCF Done: -810.168375632 Eh
Zero-point correction 0.148132 Eh
Thermal correction to Energy 0.162038 Eh
Thermal correction to Enthalpy 0.162982 Eh
Thermal correction to Gibbs Free Energy 0.107079 Eh
Sum of electronic and zero-point Energies -810.020244 Eh
Sum of electronic and thermal Energies -810.006337 Eh
Sum of electronic and thermal Enthalpies -810.005393 Eh
Sum of electronic and thermal Free Energies -810.061297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2682 8.9714 -1.4790 9.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1293 -83.9425 -90.0937 6.6723 5.1547 -1.2039

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