GENERAL INFO

Title: 000005123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -736.449922747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6852 3.5846 -1.3001 4.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8231 -75.3890 -80.8463 -3.3876 7.2014 1.5079

JOB |

Energies

Energy Value Units
SCF Done: -736.449907280 Eh
Zero-point correction 0.170585 Eh
Thermal correction to Energy 0.183821 Eh
Thermal correction to Enthalpy 0.184765 Eh
Thermal correction to Gibbs Free Energy 0.129805 Eh
Sum of electronic and zero-point Energies -736.279323 Eh
Sum of electronic and thermal Energies -736.266086 Eh
Sum of electronic and thermal Enthalpies -736.265142 Eh
Sum of electronic and thermal Free Energies -736.320102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8961 3.3644 -1.4303 4.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6049 -75.8259 -81.4811 -3.8004 7.4734 1.8724

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