GENERAL INFO

Title: 000049247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -930.290809044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5336 0.1296 2.5368 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5447 -115.7908 -110.5368 2.5230 12.6957 -4.4630

JOB |

Energies

Energy Value Units
SCF Done: -930.290741292 Eh
Zero-point correction 0.262662 Eh
Thermal correction to Energy 0.282128 Eh
Thermal correction to Enthalpy 0.283072 Eh
Thermal correction to Gibbs Free Energy 0.212782 Eh
Sum of electronic and zero-point Energies -930.028079 Eh
Sum of electronic and thermal Energies -930.008613 Eh
Sum of electronic and thermal Enthalpies -930.007669 Eh
Sum of electronic and thermal Free Energies -930.077960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7357 -0.0503 2.2312 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6413 -114.5704 -113.9353 1.0361 11.4440 -4.7482

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