GENERAL INFO

Title: 000187566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 5
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: -1006.61622097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1440 1.0683 3.1938 4.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3095 -119.1878 -121.0625 5.0264 9.3206 10.3345

JOB |

Energies

Energy Value Units
SCF Done: -1006.61618817 Eh
Zero-point correction 0.288645 Eh
Thermal correction to Energy 0.309084 Eh
Thermal correction to Enthalpy 0.310028 Eh
Thermal correction to Gibbs Free Energy 0.240276 Eh
Sum of electronic and zero-point Energies -1006.327543 Eh
Sum of electronic and thermal Energies -1006.307104 Eh
Sum of electronic and thermal Enthalpies -1006.306160 Eh
Sum of electronic and thermal Free Energies -1006.375912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8030 -3.0720 1.9831 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3561 -106.8026 -130.4348 9.6834 -2.6043 -4.3794

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