GENERAL INFO

Title: 000017796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 N 3 O 2
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: -697.732143781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2745 -3.0120 1.4021 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2147 -95.8528 -89.0082 9.7110 0.6841 -5.7848

JOB |

Energies

Energy Value Units
SCF Done: -697.732122280 Eh
Zero-point correction 0.129173 Eh
Thermal correction to Energy 0.142056 Eh
Thermal correction to Enthalpy 0.143000 Eh
Thermal correction to Gibbs Free Energy 0.088013 Eh
Sum of electronic and zero-point Energies -697.602949 Eh
Sum of electronic and thermal Energies -697.590066 Eh
Sum of electronic and thermal Enthalpies -697.589122 Eh
Sum of electronic and thermal Free Energies -697.644109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2442 4.2492 -2.2017 7.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5208 -92.6260 -87.4667 -8.8139 -1.0811 -4.1603

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