GENERAL INFO

Title: 000000794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 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: -566.712305478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0804 0.1434 0.8958 4.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6635 -63.1488 -64.7859 -1.6954 -4.5647 -0.5126

JOB |

Energies

Energy Value Units
SCF Done: -566.712292777 Eh
Zero-point correction 0.119457 Eh
Thermal correction to Energy 0.129445 Eh
Thermal correction to Enthalpy 0.130389 Eh
Thermal correction to Gibbs Free Energy 0.081522 Eh
Sum of electronic and zero-point Energies -566.592836 Eh
Sum of electronic and thermal Energies -566.582848 Eh
Sum of electronic and thermal Enthalpies -566.581904 Eh
Sum of electronic and thermal Free Energies -566.630771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1344 -0.6180 0.0107 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8815 -64.3569 -63.0275 -4.9324 0.0140 -0.0076

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