GENERAL INFO

Title: 000125868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 4
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: -698.326607008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3551 0.5427 2.5187 3.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5429 -77.7300 -80.1744 -2.9003 4.4982 -0.0383

JOB |

Energies

Energy Value Units
SCF Done: -698.326584542 Eh
Zero-point correction 0.164085 Eh
Thermal correction to Energy 0.176265 Eh
Thermal correction to Enthalpy 0.177209 Eh
Thermal correction to Gibbs Free Energy 0.124785 Eh
Sum of electronic and zero-point Energies -698.162500 Eh
Sum of electronic and thermal Energies -698.150319 Eh
Sum of electronic and thermal Enthalpies -698.149375 Eh
Sum of electronic and thermal Free Energies -698.201800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8800 0.6584 1.8594 3.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7033 -75.9700 -78.3936 -6.2600 -2.5807 0.0702

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