GENERAL INFO

Title: 000002046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: -772.894270693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9158 -1.7742 -0.3300 2.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4727 -98.4621 -90.8905 -1.6674 1.6401 -1.2920

JOB |

Energies

Energy Value Units
SCF Done: -772.894291856 Eh
Zero-point correction 0.133268 Eh
Thermal correction to Energy 0.146883 Eh
Thermal correction to Enthalpy 0.147827 Eh
Thermal correction to Gibbs Free Energy 0.091578 Eh
Sum of electronic and zero-point Energies -772.761024 Eh
Sum of electronic and thermal Energies -772.747409 Eh
Sum of electronic and thermal Enthalpies -772.746464 Eh
Sum of electronic and thermal Free Energies -772.802714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0391 -1.7364 0.0056 2.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9022 -98.4680 -90.6005 -0.8255 0.0252 0.0096

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