GENERAL INFO

Title: 000029548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22351
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: -931.502321385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6016 -2.6803 0.8265 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3665 -101.4056 -114.2419 15.6150 8.2982 1.2055

JOB |

Energies

Energy Value Units
SCF Done: -931.502296175 Eh
Zero-point correction 0.289832 Eh
Thermal correction to Energy 0.309047 Eh
Thermal correction to Enthalpy 0.309991 Eh
Thermal correction to Gibbs Free Energy 0.239186 Eh
Sum of electronic and zero-point Energies -931.212464 Eh
Sum of electronic and thermal Energies -931.193250 Eh
Sum of electronic and thermal Enthalpies -931.192305 Eh
Sum of electronic and thermal Free Energies -931.263110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5045 -2.7762 0.8109 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0398 -103.3019 -114.5490 15.2623 7.4962 0.5323

Report data Creative Commons License
This HTML file Creative Commons License