GENERAL INFO

Title: 000081935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52615
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: -680.767846877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3688 3.0208 0.0006 6.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1875 -84.0238 -81.1359 7.4214 -0.0037 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -680.767840016 Eh
Zero-point correction 0.138025 Eh
Thermal correction to Energy 0.148474 Eh
Thermal correction to Enthalpy 0.149418 Eh
Thermal correction to Gibbs Free Energy 0.101306 Eh
Sum of electronic and zero-point Energies -680.629815 Eh
Sum of electronic and thermal Energies -680.619366 Eh
Sum of electronic and thermal Enthalpies -680.618422 Eh
Sum of electronic and thermal Free Energies -680.666534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3470 -3.0592 0.0006 6.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6597 -83.8078 -81.1358 7.6969 0.0037 -0.0007

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