GENERAL INFO

Title: 000083646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -680.771630629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7248 2.8970 -0.0142 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0576 -77.0579 -81.1199 -13.7785 -0.0569 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -680.771632060 Eh
Zero-point correction 0.138115 Eh
Thermal correction to Energy 0.148506 Eh
Thermal correction to Enthalpy 0.149451 Eh
Thermal correction to Gibbs Free Energy 0.101526 Eh
Sum of electronic and zero-point Energies -680.633518 Eh
Sum of electronic and thermal Energies -680.623126 Eh
Sum of electronic and thermal Enthalpies -680.622181 Eh
Sum of electronic and thermal Free Energies -680.670106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6985 2.9305 -0.0142 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9842 -76.7268 -81.1197 -13.7844 -0.0551 -0.0014

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