GENERAL INFO

Title: 000254409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O4
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: -806.477423344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6112 2.7394 -2.0022 5.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0407 -80.8388 -90.7534 -2.0209 6.6769 -1.5132

JOB |

Energies

Energy Value Units
SCF Done: -806.477445219 Eh
Zero-point correction 0.150849 Eh
Thermal correction to Energy 0.164828 Eh
Thermal correction to Enthalpy 0.165773 Eh
Thermal correction to Gibbs Free Energy 0.109347 Eh
Sum of electronic and zero-point Energies -806.326596 Eh
Sum of electronic and thermal Energies -806.312617 Eh
Sum of electronic and thermal Enthalpies -806.311673 Eh
Sum of electronic and thermal Free Energies -806.368098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3177 -3.0538 -2.1935 5.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6811 -80.9784 -91.1364 -0.2152 -5.9721 1.1741

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