GENERAL INFO

Title: 000295870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O4
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: -682.361507945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7094 -0.3199 1.3347 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7006 -75.6362 -79.4425 8.6190 3.5279 -8.2303

JOB |

Energies

Energy Value Units
SCF Done: -682.361473840 Eh
Zero-point correction 0.174607 Eh
Thermal correction to Energy 0.188239 Eh
Thermal correction to Enthalpy 0.189184 Eh
Thermal correction to Gibbs Free Energy 0.131882 Eh
Sum of electronic and zero-point Energies -682.186867 Eh
Sum of electronic and thermal Energies -682.173234 Eh
Sum of electronic and thermal Enthalpies -682.172290 Eh
Sum of electronic and thermal Free Energies -682.229592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7395 -0.0064 -1.3109 3.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2927 -78.6984 -76.9712 -8.9692 1.9567 8.4874

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