GENERAL INFO

Title: 000254403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O4
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: -697.228420286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9590 1.0221 0.0013 4.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5822 -83.2429 -74.9395 -6.6671 -0.0005 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -697.228429359 Eh
Zero-point correction 0.143162 Eh
Thermal correction to Energy 0.155150 Eh
Thermal correction to Enthalpy 0.156094 Eh
Thermal correction to Gibbs Free Energy 0.104866 Eh
Sum of electronic and zero-point Energies -697.085268 Eh
Sum of electronic and thermal Energies -697.073279 Eh
Sum of electronic and thermal Enthalpies -697.072335 Eh
Sum of electronic and thermal Free Energies -697.123563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9436 -1.0797 -0.0013 4.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9300 -83.4354 -74.9396 6.5406 0.0009 0.0038

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