GENERAL INFO

Title: 000270771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2
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: -530.723685852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5284 -0.7548 0.5305 1.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9043 -53.6215 -69.0605 3.4362 1.7316 -5.0035

JOB |

Energies

Energy Value Units
SCF Done: -530.723689133 Eh
Zero-point correction 0.143146 Eh
Thermal correction to Energy 0.153421 Eh
Thermal correction to Enthalpy 0.154365 Eh
Thermal correction to Gibbs Free Energy 0.107352 Eh
Sum of electronic and zero-point Energies -530.580543 Eh
Sum of electronic and thermal Energies -530.570269 Eh
Sum of electronic and thermal Enthalpies -530.569324 Eh
Sum of electronic and thermal Free Energies -530.616337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 0.7492 -0.5313 1.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6487 -53.7580 -69.0477 -3.5270 -1.5648 -5.0160

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