GENERAL INFO

Title: 000140486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -529.512309290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6462 1.6892 -0.0515 5.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2646 -62.9446 -64.4326 0.3076 -0.0155 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -529.512313259 Eh
Zero-point correction 0.120111 Eh
Thermal correction to Energy 0.129181 Eh
Thermal correction to Enthalpy 0.130125 Eh
Thermal correction to Gibbs Free Energy 0.086103 Eh
Sum of electronic and zero-point Energies -529.392202 Eh
Sum of electronic and thermal Energies -529.383132 Eh
Sum of electronic and thermal Enthalpies -529.382188 Eh
Sum of electronic and thermal Free Energies -529.426210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6313 1.7390 0.0046 5.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3960 -62.9822 -64.4327 -0.4014 0.0176 -0.0051

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