GENERAL INFO

Title: 000193123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 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: -676.074720625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6093 2.9554 1.7704 4.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2798 -79.0446 -73.7722 6.3296 -5.5000 2.5908

JOB |

Energies

Energy Value Units
SCF Done: -676.074729991 Eh
Zero-point correction 0.132005 Eh
Thermal correction to Energy 0.142987 Eh
Thermal correction to Enthalpy 0.143931 Eh
Thermal correction to Gibbs Free Energy 0.094683 Eh
Sum of electronic and zero-point Energies -675.942725 Eh
Sum of electronic and thermal Energies -675.931743 Eh
Sum of electronic and thermal Enthalpies -675.930799 Eh
Sum of electronic and thermal Free Energies -675.980047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1535 -3.2449 1.8734 4.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8145 -77.5579 -74.8500 7.1496 5.5851 -2.3602

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