GENERAL INFO

Title: 000185042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -720.181021163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5550 -2.7363 0.2149 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5247 -76.6858 -89.7678 -10.1364 1.8787 -1.7766

JOB |

Energies

Energy Value Units
SCF Done: -720.181033501 Eh
Zero-point correction 0.167337 Eh
Thermal correction to Energy 0.179628 Eh
Thermal correction to Enthalpy 0.180572 Eh
Thermal correction to Gibbs Free Energy 0.128369 Eh
Sum of electronic and zero-point Energies -720.013697 Eh
Sum of electronic and thermal Energies -720.001406 Eh
Sum of electronic and thermal Enthalpies -720.000461 Eh
Sum of electronic and thermal Free Energies -720.052665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8196 -2.2478 -0.0152 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6505 -78.5474 -89.9672 11.5537 0.0662 -0.0010

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