GENERAL INFO

Title: 000228815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142073
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: -758.352920056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 -3.3579 -1.1466 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8757 -89.6348 -86.4242 -9.6893 5.1939 0.3851

JOB |

Energies

Energy Value Units
SCF Done: -758.352913412 Eh
Zero-point correction 0.186190 Eh
Thermal correction to Energy 0.200036 Eh
Thermal correction to Enthalpy 0.200981 Eh
Thermal correction to Gibbs Free Energy 0.144322 Eh
Sum of electronic and zero-point Energies -758.166724 Eh
Sum of electronic and thermal Energies -758.152877 Eh
Sum of electronic and thermal Enthalpies -758.151933 Eh
Sum of electronic and thermal Free Energies -758.208591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6101 3.2688 -1.3449 3.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6578 -89.8258 -87.2198 -10.0372 -3.4177 -1.4677

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