GENERAL INFO

Title: 000223267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.499224657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2122 -0.8158 3.7889 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0845 -90.4908 -84.4301 1.9433 0.9715 0.4066

JOB |

Energies

Energy Value Units
SCF Done: -758.499325469 Eh
Zero-point correction 0.189857 Eh
Thermal correction to Energy 0.202599 Eh
Thermal correction to Enthalpy 0.203543 Eh
Thermal correction to Gibbs Free Energy 0.150324 Eh
Sum of electronic and zero-point Energies -758.309468 Eh
Sum of electronic and thermal Energies -758.296727 Eh
Sum of electronic and thermal Enthalpies -758.295783 Eh
Sum of electronic and thermal Free Energies -758.349001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2133 -0.1749 -3.8712 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2224 -90.0669 -84.8003 -1.3825 0.6043 -1.4672

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