GENERAL INFO

Title: 000294943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4
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: -930.342010386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3843 3.2812 -2.2393 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6313 -90.8846 -110.3965 14.3485 -8.4094 -4.6277

JOB |

Energies

Energy Value Units
SCF Done: -930.341927432 Eh
Zero-point correction 0.267149 Eh
Thermal correction to Energy 0.285445 Eh
Thermal correction to Enthalpy 0.286390 Eh
Thermal correction to Gibbs Free Energy 0.217279 Eh
Sum of electronic and zero-point Energies -930.074779 Eh
Sum of electronic and thermal Energies -930.056482 Eh
Sum of electronic and thermal Enthalpies -930.055538 Eh
Sum of electronic and thermal Free Energies -930.124648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2809 2.3525 3.2438 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1975 -95.4759 -105.7179 -10.3376 -11.7505 9.6474

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