GENERAL INFO

Title: 000151279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 4
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: -929.061117803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4245 -2.9524 0.9165 3.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1512 -94.7794 -109.2004 0.3317 3.8844 -0.5539

JOB |

Energies

Energy Value Units
SCF Done: -929.061117224 Eh
Zero-point correction 0.242128 Eh
Thermal correction to Energy 0.260240 Eh
Thermal correction to Enthalpy 0.261184 Eh
Thermal correction to Gibbs Free Energy 0.194385 Eh
Sum of electronic and zero-point Energies -928.818989 Eh
Sum of electronic and thermal Energies -928.800878 Eh
Sum of electronic and thermal Enthalpies -928.799934 Eh
Sum of electronic and thermal Free Energies -928.866732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3671 -2.9503 1.0060 3.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1542 -94.4674 -109.0735 0.1031 3.3983 -0.4424

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