GENERAL INFO

Title: 000244940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148838
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: -697.152658632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1085 1.4805 1.1847 1.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5519 -75.1274 -75.8264 4.1720 -7.0805 3.0611

JOB |

Energies

Energy Value Units
SCF Done: -697.152639107 Eh
Zero-point correction 0.139643 Eh
Thermal correction to Energy 0.152533 Eh
Thermal correction to Enthalpy 0.153477 Eh
Thermal correction to Gibbs Free Energy 0.098640 Eh
Sum of electronic and zero-point Energies -697.012996 Eh
Sum of electronic and thermal Energies -697.000107 Eh
Sum of electronic and thermal Enthalpies -696.999162 Eh
Sum of electronic and thermal Free Energies -697.053999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1155 -1.1448 -1.5112 1.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7675 -77.3125 -75.0012 -5.4427 5.5602 2.9655

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