GENERAL INFO

Title: 000243437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5
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: -871.570045824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8165 -1.7694 -0.2497 3.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9069 -100.9592 -99.1812 -33.3941 -13.7328 -3.1156

JOB |

Energies

Energy Value Units
SCF Done: -871.570074179 Eh
Zero-point correction 0.195377 Eh
Thermal correction to Energy 0.211345 Eh
Thermal correction to Enthalpy 0.212289 Eh
Thermal correction to Gibbs Free Energy 0.149536 Eh
Sum of electronic and zero-point Energies -871.374697 Eh
Sum of electronic and thermal Energies -871.358730 Eh
Sum of electronic and thermal Enthalpies -871.357785 Eh
Sum of electronic and thermal Free Energies -871.420538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8556 -1.7226 0.0403 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0391 -104.0539 -97.0986 -35.5356 -1.2856 0.7170

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