GENERAL INFO

Title: 000224171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O4
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: -759.527113427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7867 -0.4522 -0.7822 8.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1871 -103.9084 -82.8046 3.5351 3.2657 3.7464

JOB |

Energies

Energy Value Units
SCF Done: -759.527092516 Eh
Zero-point correction 0.208153 Eh
Thermal correction to Energy 0.222798 Eh
Thermal correction to Enthalpy 0.223742 Eh
Thermal correction to Gibbs Free Energy 0.164954 Eh
Sum of electronic and zero-point Energies -759.318940 Eh
Sum of electronic and thermal Energies -759.304295 Eh
Sum of electronic and thermal Enthalpies -759.303350 Eh
Sum of electronic and thermal Free Energies -759.362139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8168 -0.2302 0.4914 8.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2145 -99.9544 -86.3634 -0.5557 4.1794 9.1967

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