GENERAL INFO

Title: 000184815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -931.293190845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0600 5.6930 0.9131 5.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2235 -85.2264 -120.9340 0.6677 -1.2705 -1.2306

JOB |

Energies

Energy Value Units
SCF Done: -931.293191455 Eh
Zero-point correction 0.282747 Eh
Thermal correction to Energy 0.302982 Eh
Thermal correction to Enthalpy 0.303927 Eh
Thermal correction to Gibbs Free Energy 0.235660 Eh
Sum of electronic and zero-point Energies -931.010444 Eh
Sum of electronic and thermal Energies -930.990209 Eh
Sum of electronic and thermal Enthalpies -930.989265 Eh
Sum of electronic and thermal Free Energies -931.057532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 5.7273 -0.6687 5.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3817 -85.2181 -120.5399 0.0191 0.0467 2.5448

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