GENERAL INFO

Title: 000261817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O6
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: -923.276995000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3935 -1.3365 1.8369 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8773 -113.9309 -96.1092 -4.9330 3.0233 -2.3946

JOB |

Energies

Energy Value Units
SCF Done: -923.276908430 Eh
Zero-point correction 0.154407 Eh
Thermal correction to Energy 0.170902 Eh
Thermal correction to Enthalpy 0.171846 Eh
Thermal correction to Gibbs Free Energy 0.109239 Eh
Sum of electronic and zero-point Energies -923.122501 Eh
Sum of electronic and thermal Energies -923.106007 Eh
Sum of electronic and thermal Enthalpies -923.105062 Eh
Sum of electronic and thermal Free Energies -923.167669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1535 1.4303 -1.8017 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5494 -114.9015 -96.7063 4.1172 -3.5641 -2.3201

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