GENERAL INFO

Title: 000097072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 3
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: -622.052094631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6719 4.9782 -0.4102 6.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7347 -65.4022 -69.7923 -24.0991 3.0134 -0.7819

JOB |

Energies

Energy Value Units
SCF Done: -622.052111989 Eh
Zero-point correction 0.137314 Eh
Thermal correction to Energy 0.148400 Eh
Thermal correction to Enthalpy 0.149344 Eh
Thermal correction to Gibbs Free Energy 0.100360 Eh
Sum of electronic and zero-point Energies -621.914798 Eh
Sum of electronic and thermal Energies -621.903712 Eh
Sum of electronic and thermal Enthalpies -621.902768 Eh
Sum of electronic and thermal Free Energies -621.951752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1711 5.3273 -0.0015 6.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3988 -70.9812 -69.9387 25.1011 0.0078 0.0165

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