GENERAL INFO

Title: 000251644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154855
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: -682.347365556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6979 2.6104 -2.0705 3.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8225 -85.4679 -77.0514 -15.0929 -4.1317 -2.9678

JOB |

Energies

Energy Value Units
SCF Done: -682.347378551 Eh
Zero-point correction 0.175727 Eh
Thermal correction to Energy 0.188673 Eh
Thermal correction to Enthalpy 0.189617 Eh
Thermal correction to Gibbs Free Energy 0.135192 Eh
Sum of electronic and zero-point Energies -682.171652 Eh
Sum of electronic and thermal Energies -682.158706 Eh
Sum of electronic and thermal Enthalpies -682.157761 Eh
Sum of electronic and thermal Free Energies -682.212186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6498 1.7424 2.8685 3.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1024 -86.2975 -76.5666 15.6716 1.5728 -0.6961

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