GENERAL INFO

Title: 000270781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3
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: -800.972547396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5133 -0.7105 2.7773 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7657 -93.8335 -100.1565 -6.5161 1.0808 4.3680

JOB |

Energies

Energy Value Units
SCF Done: -800.972552154 Eh
Zero-point correction 0.263992 Eh
Thermal correction to Energy 0.280961 Eh
Thermal correction to Enthalpy 0.281905 Eh
Thermal correction to Gibbs Free Energy 0.219575 Eh
Sum of electronic and zero-point Energies -800.708560 Eh
Sum of electronic and thermal Energies -800.691591 Eh
Sum of electronic and thermal Enthalpies -800.690647 Eh
Sum of electronic and thermal Free Energies -800.752977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4743 -0.7108 -2.8260 4.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9638 -94.1829 -101.1240 7.2518 1.3133 -3.5761

Report data Creative Commons License
This HTML file Creative Commons License