GENERAL INFO

Title: 000229879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O4
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: -890.930012054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2833 4.8611 -1.9968 9.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5449 -93.3707 -110.3574 -8.9510 -8.4921 -0.7029

JOB |

Energies

Energy Value Units
SCF Done: -890.929972010 Eh
Zero-point correction 0.233935 Eh
Thermal correction to Energy 0.251692 Eh
Thermal correction to Enthalpy 0.252637 Eh
Thermal correction to Gibbs Free Energy 0.184644 Eh
Sum of electronic and zero-point Energies -890.696037 Eh
Sum of electronic and thermal Energies -890.678280 Eh
Sum of electronic and thermal Enthalpies -890.677335 Eh
Sum of electronic and thermal Free Energies -890.745328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2886 5.0200 1.5240 9.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3507 -93.7468 -110.5496 9.3039 -9.4186 -0.5115

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