GENERAL INFO

Title: 000299328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.280509444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9390 -4.1019 0.1585 8.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6213 -87.9818 -86.3077 -10.2713 0.0150 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -721.280509213 Eh
Zero-point correction 0.189708 Eh
Thermal correction to Energy 0.201542 Eh
Thermal correction to Enthalpy 0.202486 Eh
Thermal correction to Gibbs Free Energy 0.150547 Eh
Sum of electronic and zero-point Energies -721.090801 Eh
Sum of electronic and thermal Energies -721.078967 Eh
Sum of electronic and thermal Enthalpies -721.078023 Eh
Sum of electronic and thermal Free Energies -721.129962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9791 -4.0266 0.0013 8.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9749 -88.2924 -86.3042 10.1539 0.0020 0.0017

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