GENERAL INFO

Title: 000296089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
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: -796.429003294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9218 1.2379 1.1790 7.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4291 -103.1903 -92.3177 -21.5042 -2.0212 -4.4168

JOB |

Energies

Energy Value Units
SCF Done: -796.428972597 Eh
Zero-point correction 0.190447 Eh
Thermal correction to Energy 0.205383 Eh
Thermal correction to Enthalpy 0.206327 Eh
Thermal correction to Gibbs Free Energy 0.146170 Eh
Sum of electronic and zero-point Energies -796.238526 Eh
Sum of electronic and thermal Energies -796.223590 Eh
Sum of electronic and thermal Enthalpies -796.222646 Eh
Sum of electronic and thermal Free Energies -796.282802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9473 1.5961 -0.1454 7.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2469 -105.0362 -91.4506 20.4271 0.8460 -0.3189

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