GENERAL INFO

Title: 000002061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -718.882079246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7540 -0.6564 0.5850 6.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4983 -87.2385 -87.7651 -8.5684 1.1202 -0.5208

JOB |

Energies

Energy Value Units
SCF Done: -718.882090207 Eh
Zero-point correction 0.139658 Eh
Thermal correction to Energy 0.153396 Eh
Thermal correction to Enthalpy 0.154340 Eh
Thermal correction to Gibbs Free Energy 0.099033 Eh
Sum of electronic and zero-point Energies -718.742432 Eh
Sum of electronic and thermal Energies -718.728694 Eh
Sum of electronic and thermal Enthalpies -718.727750 Eh
Sum of electronic and thermal Free Energies -718.783057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6612 1.4211 -0.0231 6.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1583 -85.8561 -87.8933 -5.9551 0.0163 -0.0659

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