GENERAL INFO

Title: 000190304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -809.945039087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5151 -1.5904 0.0118 2.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7949 -77.5156 -92.7545 15.1290 2.2426 3.8279

JOB |

Energies

Energy Value Units
SCF Done: -809.945050874 Eh
Zero-point correction 0.134642 Eh
Thermal correction to Energy 0.147079 Eh
Thermal correction to Enthalpy 0.148023 Eh
Thermal correction to Gibbs Free Energy 0.094179 Eh
Sum of electronic and zero-point Energies -809.810409 Eh
Sum of electronic and thermal Energies -809.797972 Eh
Sum of electronic and thermal Enthalpies -809.797028 Eh
Sum of electronic and thermal Free Energies -809.850872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5284 1.5773 0.0302 2.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1066 -77.5018 -92.5059 -14.7082 -2.5828 4.3104

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